1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide

C8H6BrF4NO2S — CID 114827624

IUPAC1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide
SMILESNS(=O)(=O)C(c1ccc(Br)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF4NO2S/c9-5-2-1-4(3-6(5)10)7(8(11,12)13)17(14,15)16/h1-3,7H,(H2,14,15,16)
InChIKeyVBMVCTVHHOHPEI-UHFFFAOYSA-N
MW336.10 g/mol
LogP2.48
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide

1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 114827624) has the molecular formula C8H6BrF4NO2S and a molecular weight of 336.10 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide
PubChem CID114827624
Molecular FormulaC8H6BrF4NO2S
Molecular Weight336.10 g/mol
Exact Mass334.92
IUPAC Name1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide
SMILESNS(=O)(=O)C(c1ccc(Br)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF4NO2S/c9-5-2-1-4(3-6(5)10)7(8(11,12)13)17(14,15)16/h1-3,7H,(H2,14,15,16)
InChIKeyVBMVCTVHHOHPEI-UHFFFAOYSA-N
XLogP2.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827602
1-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 114827661
2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfonamide
CID 86688557
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
1-bromo-2-fluoro-4-(1,2,2-trifluoroethyl)benzene
CID 166687880
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
1-(4-bromo-3-fluorophenyl)-2,2-dichloroethanol
CID 164892190
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylpropan-1-amine
CID 131093458
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide (CID 114827624) is 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide is NS(=O)(=O)C(c1ccc(Br)c(F)c1)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is VBMVCTVHHOHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO2S/c9-5-2-1-4(3-6(5)10)7(8(11,12)13)17(14,15)16/h1-3,7H,(H2,14,15,16).
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide?
1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 336.10 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 114827624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).