3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enenitrile

• ChemBase ID: 96551
• Molecular Formular: C16H11ClFN
• Molecular Mass: 271.7166432
• Monoisotopic Mass: 271.05640526
• SMILES: N#C/C(=C(/c1ccc(cc1)c1ccccc1F)\Cl)/C
• Canonical SMILES: N#C/C(=C(/c1ccc(cc1)c1ccccc1F)\Cl)/C
• InChI: InChI=1S/C16H11ClFN/c1-11(10-19)16(17)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9H,1H3
• InChIKey: DOJBCNODFMVCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enenitrile
• IUPAC Traditional name: 3-chloro-3-[4-(2-fluorophenyl)phenyl]-2-methylprop-2-enenitrile
• Synonyms: 3-chloro-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-2-methylacrylonitrile

Database IDs

• MDL Number: MFCD00662494
• PubChem SID: 162083200
• PubChem CID: 2781702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7002425
• LogD (pH = 7.4): 4.7002425
• Log P: 4.7002425
• Molar Refractivity: 76.4651 cm^3
• Polarizability: 29.790012 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true