3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile

C18H11F3N2O3S — CID 22745718

IUPAC3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(-c2c(-c3cccc(C#N)c3)noc2CF)cc1F
InChIInChI=1S/C18H11F3N2O3S/c1-27(24,25)16-7-13(20)12(6-14(16)21)17-15(8-19)26-23-18(17)11-4-2-3-10(5-11)9-22/h2-7H,8H2,1H3
InChIKeyFYQUMAMZPJOHHS-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile

3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile (PubChem CID 22745718) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
PubChem CID22745718
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
SMILESCS(=O)(=O)c1cc(F)c(-c2c(-c3cccc(C#N)c3)noc2CF)cc1F
InChIInChI=1S/C18H11F3N2O3S/c1-27(24,25)16-7-13(20)12(6-14(16)21)17-15(8-19)26-23-18(17)11-4-2-3-10(5-11)9-22/h2-7H,8H2,1H3
InChIKeyFYQUMAMZPJOHHS-UHFFFAOYSA-N
XLogP4.03
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
CID 22746204
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22747074
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-thiazol-3-yl]benzonitrile
CID 18754706
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
4-[4-(3-cyanophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972086
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile (CID 22745718) is 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile is CS(=O)(=O)c1cc(F)c(-c2c(-c3cccc(C#N)c3)noc2CF)cc1F.
What is the InChIKey of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is FYQUMAMZPJOHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c1-27(24,25)16-7-13(20)12(6-14(16)21)17-15(8-19)26-23-18(17)11-4-2-3-10(5-11)9-22/h2-7H,8H2,1H3.
What are the key properties of 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile?
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 392.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 22745718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).