2-[4-(4-fluorobenzoyl)phenyl]-2-(4-fluorophenyl)acetonitrile

• ChemBase ID: 100635
• Molecular Formular: C21H13F2NO
• Molecular Mass: 333.3308264
• Monoisotopic Mass: 333.09652048
• SMILES: O=C(c1ccc(cc1)C(c1ccc(cc1)F)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccc(cc1)F)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H13F2NO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H
• InChIKey: NSLYLZYECDXPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorobenzoyl)phenyl]-2-(4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-[4-(4-fluorobenzoyl)phenyl]-2-(4-fluorophenyl)acetonitrile
• Synonyms: 2-[4-(4-Fluorobenzoyl)phenyl]-2-(4-fluorophenyl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00232016
• PubChem SID: 162087748
• PubChem CID: 2774422

CALCULATED PROPERTIES

• Acid pKa: 12.584933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.09049
• LogD (pH = 7.4): 5.0904875
• Log P: 5.0904903
• Molar Refractivity: 92.0227 cm^3
• Polarizability: 34.392147 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-116°C

Safety Information

• Storage Warning: Irritant