3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 97279
• Molecular Formular: C15H9ClFN
• Molecular Mass: 257.6900632
• Monoisotopic Mass: 257.04075519
• SMILES: Fc1ccc(cc1)/C(=C\c1ccc(cc1)Cl)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)Cl)/c1ccc(cc1)F
• InChI: InChI=1S/C15H9ClFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-9H
• InChIKey: FANCAXJLECLTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: (2Z)-3-(4-Chlorophenyl)-2-(4-fluorophenyl)acrylonitrile

Database IDs

• MDL Number: MFCD08446733
• PubChem SID: 162083890
• PubChem CID: 56846546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.775536
• LogD (pH = 7.4): 4.775536
• Log P: 4.775536
• Molar Refractivity: 71.5125 cm^3
• Polarizability: 26.693926 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic