2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile

C10H8F3NO2S — CID 167686431

IUPAC2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)7-17(15,16)6-9-4-2-1-3-8(9)5-14/h1-4H,6-7H2
InChIKeyWHDPTXRTMCRQBS-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.04
Rot. Bonds3

About 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile

2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile (PubChem CID 167686431) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
PubChem CID167686431
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC Name2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)7-17(15,16)6-9-4-2-1-3-8(9)5-14/h1-4H,6-7H2
InChIKeyWHDPTXRTMCRQBS-UHFFFAOYSA-N
XLogP2.04
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
1-(2-cyanophenyl)-N-(2,2,2-trifluoroethoxy)methanesulfonamide
CID 82714915
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 94804869
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115360457
N-benzyl-1-(2-cyanophenyl)-N-methylmethanesulfonamide
CID 29299050
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
CID 82178434
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 60681191

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile (CID 167686431) is 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile is N#Cc1ccccc1CS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile?
The InChIKey is WHDPTXRTMCRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c11-10(12,13)7-17(15,16)6-9-4-2-1-3-8(9)5-14/h1-4H,6-7H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile?
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile has a molecular weight of 263.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 167686431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).