6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile

C13H7F3N2O — CID 82420859

IUPAC6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)cn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3N2O/c1-7-4-11(19)8(5-17)6-18(7)10-3-2-9(14)12(15)13(10)16/h2-4,6H,1H3
InChIKeyXFZBWNPZUIJSCD-UHFFFAOYSA-N
MW264.21 g/mol
LogP2.43
Rot. Bonds1

About 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile

6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile (PubChem CID 82420859) has the molecular formula C13H7F3N2O and a molecular weight of 264.21 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile
PubChem CID82420859
Molecular FormulaC13H7F3N2O
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)cn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3N2O/c1-7-4-11(19)8(5-17)6-18(7)10-3-2-9(14)12(15)13(10)16/h2-4,6H,1H3
InChIKeyXFZBWNPZUIJSCD-UHFFFAOYSA-N
XLogP2.43
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile (CID 82420859) is 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile is Cc1cc(=O)c(C#N)cn1-c1ccc(F)c(F)c1F.
What is the InChIKey of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile?
The InChIKey is XFZBWNPZUIJSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O/c1-7-4-11(19)8(5-17)6-18(7)10-3-2-9(14)12(15)13(10)16/h2-4,6H,1H3.
What are the key properties of 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile?
6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile has a molecular weight of 264.21 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 82420859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).