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

• ChemBase ID: 290802
• Molecular Formular: C12H7FN2
• Molecular Mass: 198.1957832
• Monoisotopic Mass: 198.05932645
• SMILES: N#Cc1c(c2ccc(F)cc2)nccc1
• Canonical SMILES: N#Cc1cccnc1c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2/c13-11-5-3-9(4-6-11)12-10(8-14)2-1-7-15-12/h1-7H
• InChIKey: FSVSASMGJOORCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214335-17-7
• PubChem SID: 180676333
• PubChem CID: 46312072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7874267
• LogD (pH = 7.4): 2.787447
• Log P: 2.7874472
• Molar Refractivity: 54.6033 cm^3
• Polarizability: 21.866312 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%