2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile

C9H6F3NO2S — CID 63203653

IUPAC2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKeyKJOXURIPIAKHIK-UHFFFAOYSA-N
MW249.21 g/mol
LogP2.05
Rot. Bonds2

About 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile

2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile (PubChem CID 63203653) has the molecular formula C9H6F3NO2S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
PubChem CID63203653
Molecular FormulaC9H6F3NO2S
Molecular Weight249.21 g/mol
Exact Mass249.01
IUPAC Name2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKeyKJOXURIPIAKHIK-UHFFFAOYSA-N
XLogP2.05
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)benzenesulfonyl fluoride
CID 165452761
2-[4-(trifluoromethylsulfonyl)phenyl]ethanamine
CID 63203657
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 63199172
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
CID 84668654
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884
4-(trifluoromethylsulfonyl)phenol
CID 14857426
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile (CID 63203653) is 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile?
The InChIKey is KJOXURIPIAKHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2.
What are the key properties of 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile?
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile has a molecular weight of 249.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile is sourced from PubChem (CID 63203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).