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

• ChemBase ID: 100637
• Molecular Formular: C22H16FNO
• Molecular Mass: 329.3669432
• Monoisotopic Mass: 329.12159236
• SMILES: O=C(c1ccc(cc1)C(c1ccc(cc1)C)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccc(cc1)C)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H16FNO/c1-15-2-4-16(5-3-15)21(14-24)17-6-8-18(9-7-17)22(25)19-10-12-20(23)13-11-19/h2-13,21H,1H3
• InChIKey: GUKLNCCRZXVGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00792166
• PubChem SID: 162087881
• PubChem CID: 2774427

CALCULATED PROPERTIES

• Acid pKa: 13.113081
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.46121
• LogD (pH = 7.4): 5.461209
• Log P: 5.46121
• Molar Refractivity: 96.8475 cm^3
• Polarizability: 36.50424 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Warning: Irritant