Halogenated Containing Oxygenates Exploration

Compounds Ordered by Br, C, Cl, F, H, N, O

Formula : HC(O)F
Name : Formyl fluoride
CAS : 1493-02-3
Smiles :FC(H)=O
InChI=1S/CHFO/c2-1-3/h1H
OH reactions

Formula : CFH2CH2OH
Name : 2-Fluoroethanol
CAS : 371-62-0
Smiles :OCCF
InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2
Cl reactions
OH reactions

Formula : CHF2CHO
Name : Difluoroacetaldehyde
CAS : ***
Smiles :C(F)FCO
InChI=1S/C2H5F2O/c3-1-4-2-5/h5H,1-2H2
Cl reactions
NO3 reactions
OH reactions

Formula : CxF2x+1CH(OH)2 (X=1,3,4)
Name : Haldehyde hydrates
CAS : ***
Smiles :***
OH reactions

Formula : CHF2CH2OH
Name : 2,2-Difluoroethanol
CAS : 359-13-7
Smiles :OCC(F)F
InChI=1S/C2H4F2O/c3-2(4)1-5/h2,5H,1H2
Cl reactions
OH reactions

Formula : CF3CHO
Name : Trifluoroacetaldehyde
CAS : ***
Smiles :CF(F)(F)CO
InChI=1S/C2H6F3O/c1-5(3,4)2-6/h6H,2H2,1H3
Cl reactions
OH reactions

Representation of 2,2,2-Trifluoroacetic acid

Formula : CF3C(O)OH
Name : 2,2,2-Trifluoroacetic acid
CAS : 76-05-1
Smiles :FC(F)(F)C(O)=O
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Cl reactions
OH reactions

Representation of 2,2,2-Trifluoroethanol

Formula : CF3CH2OH
Name : 2,2,2-Trifluoroethanol
CAS : 75-89-8
Smiles :OCC(F)(F)F
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
Cl reactions
OH reactions

Representation of 1,1,1,2-tetrafluoroethane

Formula : CHF2OCHF2
Name : 1,1,1,2-tetrafluoroethane
CAS :
Smiles :C(OC(F)(F)[H])(F)(F)[H]
InChI=1S/C2H2F4O/c3-1(4)7-2(5)6/h1-2H
Cl reactions
OH reactions

Formula : CH2ClCHO
Name : Chloroacetaldehyde
CAS : 107-20-0
Smiles :ClCCO
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
Cl reactions
OH reactions

Formula : ClC(O)OCH3
Name : Methyl chloroformate
CAS : 79-22-1
Smiles :O=C(Cl)OC
InChI=InChI=1/C2H3ClO2/c1-5-2(3)4/h1H3
OH reactions

Formula : ClCH2CH2OH
Name : 2-Chloroethanol
CAS : 107-07-3
Smiles :C(O)CCl
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
OH reactions

Formula : CH3OCH2Cl
Name : Chlorodimethyl ether
CAS : 107-30-2
Smiles :COC(Cl)
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
Cl reactions

Representation of Chloro-fluoroacetaldehyde

Formula : CHClFCHO
Name : Chloro-fluoroacetaldehyde
CAS : ***
Smiles :C(Cl)(F)CO
InChI=1S/C2H4ClFO/c3-2(4)1-5/h2,5H,1H2
Cl reactions
OH reactions

Representation of Chloro-difluoroacetaldehyde

Formula : CClF2CHO
Name : Chloro-difluoroacetaldehyde
CAS : ***
Smiles :C(Cl)(F)(F)CO
InChI=1S/C2H3ClF2O/c3-2(4,5)1-6/h6H,1H2
OH reactions

Formula : CHCl2CHO
Name : Dichloroacetaldehyde
CAS : 79-02-7
Smiles :CCl(Cl)CO
InChI=1S/C2H6Cl2O/c1-4(3)2-5/h5H,2H2,1H3
Cl reactions
OH reactions

Representation of Dichloro-fluoroacetaldehyde

Formula : CCl2FCHO
Name : Dichloro-fluoroacetaldehyde
CAS : ***
Smiles :C(Cl)(Cl)(F)CO
InChI=1S/C2H3Cl2FO/c3-2(4,5)1-6/h6H,1H2
Cl reactions
OH reactions

Formula : CCl3CHO
Name : Trichloroacetaldehyde
CAS : 75-87-6
Smiles :CCl(Cl)(Cl)CO
InChI=1S/C2H7Cl3O/c1-5(3,4)2-6/h5-6H,2H2,1H3
Br reactions
Cl reactions
OH reactions

Representation of 2,2,2-Trichloroethanol

Formula : CCl3CH2OH
Name : 2,2,2-Trichloroethanol
CAS : 115-20-8
Smiles :OCC(Cl)(Cl)Cl
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Cl reactions
OH reactions

Formula : CH2FC(O)CH3
Name : Fluoroacetone
CAS : 430-51-3
Smiles :FCC(=O)C
InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3
Cl reactions
OH reactions

Representation of 1,1,1-Trifluoroacetone

Formula : CF3C(O)CH3
Name : 1,1,1-Trifluoroacetone
CAS : 421-50-1
Smiles :FC(F)(F)C(O)C
InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3
Cl reactions
OH reactions

Representation of 3,3,3-trifluoropropanal

Formula : CF3CH2CHO
Name : 3,3,3-trifluoropropanal
CAS : 460-40-2
Smiles :FC(F)(F)CCC=O
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
Cl reactions
OH reactions

Representation of Methyl trifluoroacetate

Formula : CF3C(O)OCH3
Name : Methyl trifluoroacetate
CAS : 431-47-0
Smiles :F(F)(F)CC(=O)C
InChI=1S/C3H5F3O/c1-3(7)2-6(4)5/h2H2,1H3
Cl reactions
OH reactions

Representation of 1,1,1 trifluoro-2-propanol

Formula : CF3CH(OH)CH3
Name : 1,1,1 trifluoro-2-propanol
CAS : 17556-48-8
Smiles :CC(C(F)(F)F)O
InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3
Cl reactions

Representation of 2,2,2-Trifluoroethyl methyl ether

Formula : CH3OCH2CF3
Name : 2,2,2-Trifluoroethyl methyl ether
CAS : 460-43-5
Smiles :COCC(F)(F)(F)
InChI=1S/C3H5F3O/c1-7-2-3(4,5)6/h2H2,1H3
NO3 reactions

Representation of 3,3,3-Trifluoropropanol

Formula : CF3CH2CH2OH
Name : 3,3,3-Trifluoropropanol
CAS : 2240-88-2
Smiles :OCCCF(F)(F)
InChI=1S/C3H7F3O/c4-6(5)2-1-3-7/h7H,1-3H2
Cl reactions
OH reactions

Representation of 2,2,3,3-tetrafluoro-propanol

Formula : CHF2CF2CH2OH
Name : 2,2,3,3-tetrafluoro-propanol
CAS :
Smiles :
Cl reactions

Representation of 2,2,3,3,3-Pentafluoropropanaldehyde

Formula : CF3CF2CHO
Name : 2,2,3,3,3-Pentafluoropropanaldehyde
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(=O)
InChI=1S/C3H3F5O/c4-3(5,2-9)1-8(6)7/h2H,1H2
Cl reactions
OH reactions

Representation of Pentafluoropropionic acid

Formula : CF3CF2C(O)OH
Name : Pentafluoropropionic acid
CAS :
Smiles :
Cl reactions
OH reactions

Representation of 2,2,3,3,3-Pentafluoro-1-propanol

Formula : CF3CF2CH2OH
Name : 2,2,3,3,3-Pentafluoro-1-propanol
CAS : 422-05-9
Smiles :OCC(F)(F)CF(F)(F)
InChI=1S/C3H5F5O/c4-3(5,2-9)1-8(6)7/h9H,1-2H2
Cl reactions
OH reactions

Representation of 1,1,1,3,3,3-Hexafluoro-2-propanol

Formula : CF3CH(OH)CF3
Name : 1,1,1,3,3,3-Hexafluoro-2-propanol
CAS : 920-66-1
Smiles :C(F)(F)(F)C(O)C(F)(F)(F)
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
Cl reactions
OH reactions

Formula : CF3OCF2CHF2
Name : ***
CAS : ***
Smiles :***
Cl reactions
OH reactions

Representation of 2-Trifluoromethyl-butoxyfluoroethane

Formula : CF3OCF2CF2H
Name : 2-Trifluoromethyl-butoxyfluoroethane
CAS : ***
Smiles :***
Cl reactions
OH reactions

Formula : CH2ClC(O)CH3
Name : Chloroacetone
CAS : 78-95-5
Smiles :ClCC(=O)C
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
Cl reactions
OH reactions

Formula : ClCH2C(O)OCH3
Name : Methyl chloroacetate
CAS : 96-34-4
Smiles :COC(=O)CCl
InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
Cl reactions

Formula : CH2ClCH2CH2OH
Name : 3-Chloropropanol
CAS : 627-30-5
Smiles :ClCCCO
InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
Cl reactions

Representation of Methyl chlorodifluoroacetate

Formula : CF2ClC(O)OCH3
Name : Methyl chlorodifluoroacetate
CAS : ***
Smiles :Cl(F)(F)CC(=O=OC
InChI=1S/C3H6ClF2O2/c1-7-8-3-2-4(5)6/h3H,2H2,1H3
Cl reactions
OH reactions

Formula : CHCl2C(O)CH3
Name : 1,1-Dichloroacetone
CAS : 513-88-2
Smiles :Cl(Cl)CC(=O)C
InChI=1S/C3H6Cl2O/c1-3(6)2-5-4/h5H,2H2,1H3
Cl reactions
OH reactions

Representation of 1,1,1-Trichloroacetone

Formula : CCl3C(O)CH3
Name : 1,1,1-Trichloroacetone
CAS : 918-00-3
Smiles :Cl(Cl)(Cl)CC(=O)C
InChI=1S/C3H5Cl3O/c1-3(7)2-6(4)5/h2H2,1H3
Cl reactions
OH reactions

Representation of 1,1,3-Trichloroacetone

Formula : CH2ClC(O)CHCl2
Name : 1,1,3-Trichloroacetone
CAS : 921-03-9
Smiles :ClC(Cl)C(=O)CCl
InChI=1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
Cl reactions

Representation of 4,4,4-trifluorobutanal

Formula : CF3CH2CH2CHO
Name : 4,4,4-trifluorobutanal
CAS : 406-87-1
Smiles :FC(F)(F)CCC=O
InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
Cl reactions
OH reactions

Representation of Ethyl trifluoroacetate

Formula : CF3C(O)OCH2CH3
Name : Ethyl trifluoroacetate
CAS : 383-63-1
Smiles :F(F)(F)CC(=O)CC
InChI=1S/C4H7F3O/c1-2-4(8)3-7(5)6/h2-3H2,1H3
Cl reactions
OH reactions

Formula : CF3(CH2)2CH2OH
Name : 4,4,4-Triflurobutanol
CAS : 461-18-7
Smiles :
Cl reactions
OH reactions

Representation of 2,2,2-trifluoroethyl trifluoroacetate

Formula : CF3C(O)OCH2CF3
Name : 2,2,2-trifluoroethyl trifluoroacetate
CAS : 407-38-5
Smiles :F(F)(F)CC(=O)CC(F)(F)F
InChI=1S/C4H4F6O/c5-4(6,7)1-3(11)2-10(8)9/h1-2H2
Cl reactions
OH reactions

Representation of 2,2,2-trifluoroethyl ether

Formula : CF3CH2OCH2CF3
Name : 2,2,2-trifluoroethyl ether
CAS : 333-36-8
Smiles :***
OH reactions

Representation of 2,2,3,4,4,4-pentafluoro-butanol

Formula : CF3CHFCF2CH2OH
Name : 2,2,3,4,4,4-pentafluoro-butanol
CAS :
Smiles :
Cl reactions

Representation of 2,2,3,3,4,4,4-Heptafluorobutaldehyde

Formula : CF3CF2CF2CHO
Name : 2,2,3,3,4,4,4-Heptafluorobutaldehyde
CAS : ***
Smiles :(F)(F)CF(F)CF(F)CFC(=O)
InChI=1S/C4H8F5O.2FH/c1-8(5)4-9(6)2-7-3-10;;/h3H,2,4H2,1H3;2*1H
Cl reactions
OH reactions

Representation of Heptafluorobutanoic acid

Formula : CF3CF2CF2C(O)OH
Name : Heptafluorobutanoic acid
CAS : 375-22-4
Smiles :OC(C(F)(F)C(F)(F)C(F)(F)F)=O
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
OH reactions

Representation of 1,1,2,2-tetrafluoroethyl, 2,2,2-trifluoroethyl eth

Formula : CHF2CF2OCH2CF3
Name : 1,1,2,2-tetrafluoroethyl, 2,2,2-trifluoroethyl eth
CAS : 406-78-0
Smiles :(F)(F)CC(F)(F)OCC(F)(F)(F)
InChI=1S/C4H5F5O.2FH/c1-3(5,6)10-2-4(7,8)9;;/h2H2,1H3;2*1H
NO3 reactions

Representation of 2,2,3,3,4,4,4-Heptafluoro-1-butanol

Formula : CF3CF2CF2CH2OH
Name : 2,2,3,3,4,4,4-Heptafluoro-1-butanol
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)CO
InChI=1S/C4H5F7O/c5-3(6,1-11(9)10)4(7,8)2-12/h12H,1-2H2
Cl reactions

Representation of 2-Trifluoromethyl-(1,1,1,3,3,3)-hexafluoropropane

Formula : CF3OC(CF3)2H
Name : 2-Trifluoromethyl-(1,1,1,3,3,3)-hexafluoropropane
CAS : ***
Smiles :***
Cl reactions
OH reactions

Representation of 2-methyl propanoyl chloride

Formula : (CH3)2CHC(O)Cl
Name : 2-methyl propanoyl chloride
CAS : 79-30-1
Smiles :CC(C)C(Cl)=O
Cl reactions

Representation of Ethyl Chlorodifluoroacetate

Formula : CF2ClC(O)OCH2CH3
Name : Ethyl Chlorodifluoroacetate
CAS : ***
Smiles :Cl(F)(F)CC(=O)OCC
InChI=1S/C4H7ClF2O2/c1-2-9-4(8)3-5(6)7/h2-3H2,1H3
Cl reactions
OH reactions

Representation of 2,2,3,3,4,4,5,5,5-Nonafluoropentaldehyde

Formula : CF3CF2CF2CF2CHO
Name : 2,2,3,3,4,4,5,5,5-Nonafluoropentaldehyde
CAS : ***
Smiles :(F)(F)CF(F)CF(F)CF(F)CFC(=O)
InChI=1S/C5H10F7O.2FH/c1-10(6)4-12(8)5-11(7)2-9-3-13;;/h3H,2,4-5H2,1H3;2*1H
Cl reactions
OH reactions

Representation of 2,2,3,3,3,4,4,5,5,5-nonafluoropentanoic acid

Formula : CF3CF2CF2CF2C(O)OH
Name : 2,2,3,3,3,4,4,5,5,5-nonafluoropentanoic acid
CAS : 2706-90-3
Smiles :FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)F
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
OH reactions

Representation of 2,2,3,3,4,4,5,5,5-Nonafluoro-1-pentanol

Formula : CF3CF2CF2CF2CH2OH
Name : 2,2,3,3,4,4,5,5,5-Nonafluoro-1-pentanol
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)CO
InChI=1S/C5H5F9O/c6-3(7,1-14(12)13)5(10,11)4(8,9)2-15/h15H,1-2H2
Cl reactions

Formula : n-C4F9OCH3
Name : HFE-7100
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)OC
InChI=1S/C5H5F9O/c1-15-5(10,11)4(8,9)3(6,7)2-14(12)13/h2H2,1H3
Cl reactions

Formula : C5H9OCl
Name : n-pentanoyl chloride
CAS : 638-29-9
Smiles :ClC(=O)CCCC
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
Cl reactions

Representation of trimethyl acetyl chloride

Formula : (CH3)3CC(O)Cl
Name : trimethyl acetyl chloride
CAS : 3282-30-2
Smiles :CC(C)(C)C(Cl)=O
Cl reactions

Representation of 3,3,4,4,5,5,6,6,6-hexanal

Formula : CF3CF2CF2CF2CH2CHO
Name : 3,3,4,4,5,5,6,6,6-hexanal
CAS :
Smiles :
Cl reactions

Formula : n-C4F9OCH2CH3
Name : HFE-7200
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)OC
InChI=1S/C5H5F9O/c1-15-5(10,11)4(8,9)3(6,7)2-14(12)13/h2H2,1H3
Cl reactions

Representation of Perfluoro-(4-methylpentan-3-one)

Formula : C2F5C(O)CF(CF3)2
Name : Perfluoro-(4-methylpentan-3-one)
CAS :
Smiles :C(C(C(=O)C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)(F)F
InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18
Cl reactions
O3 reactions
OH reactions

Formula : HCF2O(CF2CF2O)2CF2H
Name : ***
CAS :
Smiles :
Cl reactions

Representation of 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptaldehyd

Formula : CF3(CF2)5CHO
Name : 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptaldehyd
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)
InChI=1S/C7H3F13O/c8-3(9,1-20(18)19)5(12,13)7(16,17)6(14,15)4(10,11)2-21/h2H,1H2
Cl reactions

Representation of 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanol

Formula : CF3(CF2)5CH2OH
Name : 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanol
CAS : ***
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChI=1S/C7H5F13O/c8-3(9,1-20(18)19)5(12,13)7(16,17)6(14,15)4(10,11)2-21/h21H,1-2H2
Cl reactions

Formula : C6F13CH2CHO
Name :
CAS :
Smiles :F(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(=O)
InChI=1S/C8H5F13O/c9-4(10,1-2-22)6(13,14)8(17,18)7(15,16)5(11,12)3-21(19)20/h2H,1,3H2
Cl reactions
OH reactions

Representation of 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol

Formula : C6F13CH2CH2OH
Name : 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol
CAS : 647-42-7
Smiles :***
InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
OH reactions

Representation of 2-Trifluoromethyl-3-ethoxydodecafluorohexane

Formula : n-C3F7CF(OC2H5)CF(CF3)2
Name : 2-Trifluoromethyl-3-ethoxydodecafluorohexane
CAS : ***
Smiles :***
Cl reactions
OH reactions

Formula : HCF2O(CF2CF2O)4CF2H
Name : ***
CAS :
Smiles :
Cl reactions

Formula : CH3CH(OH)CH(Br)CH3
Name : 3-Bromobutan-2-ol
CAS : ***
Smiles :CC(O)C(Br)C
InChI=1S/C4H9BrO/c1-3(5)4(2)6/h3-4,6H,1-2H3
Br reactions