3-(4-fluorophenyl)-2-(pyridin-2-yl)prop-2-enenitrile

• ChemBase ID: 96012
• Molecular Formular: C14H9FN2
• Molecular Mass: 224.2330632
• Monoisotopic Mass: 224.07497652
• SMILES: N#C/C(=C/c1ccc(cc1)F)/c1ncccc1
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)F)/c1ccccn1
• InChI: InChI=1S/C14H9FN2/c15-13-6-4-11(5-7-13)9-12(10-16)14-3-1-2-8-17-14/h1-9H
• InChIKey: KGWWJKYVPSJOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-(pyridin-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-(pyridin-2-yl)prop-2-enenitrile
• Synonyms: 3-(4-fluorophenyl)-2-(2-pyridyl)acrylonitrile

Database IDs

• MDL Number: MFCD00111217
• PubChem SID: 162082661
• PubChem CID: 69545328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.338066
• LogD (pH = 7.4): 3.3396492
• Log P: 3.3396695
• Molar Refractivity: 64.1788 cm^3
• Polarizability: 23.936 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true