1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H8ClF3N2O — CID 3850946

IUPAC1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H8ClF3N2O/c15-11-4-1-9(2-5-11)8-20-12(14(16,17)18)6-3-10(7-19)13(20)21/h1-6H,8H2
InChIKeyMMDGIICKVYYCBW-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.44
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile

1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3850946) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3850946
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H8ClF3N2O/c15-11-4-1-9(2-5-11)8-20-12(14(16,17)18)6-3-10(7-19)13(20)21/h1-6H,8H2
InChIKeyMMDGIICKVYYCBW-UHFFFAOYSA-N
XLogP3.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 3850946) is 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MMDGIICKVYYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-11-4-1-9(2-5-11)8-20-12(14(16,17)18)6-3-10(7-19)13(20)21/h1-6H,8H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 312.68 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3850946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).