2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile

C8H3F4NO2S — CID 22648524

IUPAC2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO2S/c9-7-3-6(2-1-5(7)4-13)16(14,15)8(10,11)12/h1-3H
InChIKeyPMQSYJWMNASESL-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.99
Rot. Bonds1

About 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile

2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 22648524) has the molecular formula C8H3F4NO2S and a molecular weight of 253.18 g/mol. Its IUPAC name is 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile
PubChem CID22648524
Molecular FormulaC8H3F4NO2S
Molecular Weight253.18 g/mol
Exact Mass252.98
IUPAC Name2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO2S/c9-7-3-6(2-1-5(7)4-13)16(14,15)8(10,11)12/h1-3H
InChIKeyPMQSYJWMNASESL-UHFFFAOYSA-N
XLogP1.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile (CID 22648524) is 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is PMQSYJWMNASESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO2S/c9-7-3-6(2-1-5(7)4-13)16(14,15)8(10,11)12/h1-3H.
What are the key properties of 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile?
2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 253.18 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 22648524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).