2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide

C9H6F7NO2S — CID 114827628

IUPAC2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESNS(=O)(=O)C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6F7NO2S/c10-6-2-4(1-5(3-6)8(11,12)13)7(9(14,15)16)20(17,18)19/h1-3,7H,(H2,17,18,19)
InChIKeySTYDQFFVMOOZND-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.74
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide

2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide (PubChem CID 114827628) has the molecular formula C9H6F7NO2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
PubChem CID114827628
Molecular FormulaC9H6F7NO2S
Molecular Weight325.21 g/mol
Exact Mass325.00
IUPAC Name2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESNS(=O)(=O)C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6F7NO2S/c10-6-2-4(1-5(3-6)8(11,12)13)7(9(14,15)16)20(17,18)19/h1-3,7H,(H2,17,18,19)
InChIKeySTYDQFFVMOOZND-UHFFFAOYSA-N
XLogP2.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827624
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
1-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroethanesulfonamide
CID 114827661
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-ol
CID 115351041
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(S)-cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 131485190
cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 138986249

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide (CID 114827628) is 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide is NS(=O)(=O)C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The InChIKey is STYDQFFVMOOZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7NO2S/c10-6-2-4(1-5(3-6)8(11,12)13)7(9(14,15)16)20(17,18)19/h1-3,7H,(H2,17,18,19).
What are the key properties of 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide?
2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide has a molecular weight of 325.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 114827628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).