3-(4-fluorophenyl)pyridine-2-carbonitrile

• ChemBase ID: 290801
• Molecular Formular: C12H7FN2
• Molecular Mass: 198.1957832
• Monoisotopic Mass: 198.05932645
• SMILES: N#Cc1ncccc1c1ccc(F)cc1
• Canonical SMILES: N#Cc1ncccc1c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2/c13-10-5-3-9(4-6-10)11-2-1-7-15-12(11)8-14/h1-7H
• InChIKey: LOZMHXYWGONKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(4-fluorophenyl)pyridine-2-carbonitrile
• Synonyms: 3-(4-Fluorophenyl)picolinonitrile

Database IDs

• CAS Number: 1214340-31-4
• PubChem SID: 180676332
• PubChem CID: 46312083

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7874386
• LogD (pH = 7.4): 2.787447
• Log P: 2.7874472
• Molar Refractivity: 54.6033 cm^3
• Polarizability: 21.869915 Å^3
• Polar Surface Area: 36.68 Å^2

PROPERTIES

Product Information

• Purity: 95+%