4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile

C12H13F2NO2S — CID 65262832

IUPAC4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2S/c1-12(2,8-15)5-6-18(16,17)11-4-3-9(13)7-10(11)14/h3-4,7H,5-6H2,1-2H3
InChIKeyLDVLUWTWLAPNMP-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.68
Rot. Bonds4

About 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile

4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile (PubChem CID 65262832) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
PubChem CID65262832
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2S/c1-12(2,8-15)5-6-18(16,17)11-4-3-9(13)7-10(11)14/h3-4,7H,5-6H2,1-2H3
InChIKeyLDVLUWTWLAPNMP-UHFFFAOYSA-N
XLogP2.68
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64646246
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
6-(2,4-difluorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714748
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
CID 43167546
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
1-(2,4-difluorophenyl)sulfonylbutan-2-amine
CID 64645054
6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714649
5-(2,4-difluorophenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262989
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
CID 64645454
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile (CID 65262832) is 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
The InChIKey is LDVLUWTWLAPNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-12(2,8-15)5-6-18(16,17)11-4-3-9(13)7-10(11)14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile?
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile has a molecular weight of 273.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65262832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).