2-[4-(4-fluorobenzoyl)phenyl]-2-phenylacetonitrile

• ChemBase ID: 100641
• Molecular Formular: C21H14FNO
• Molecular Mass: 315.3403632
• Monoisotopic Mass: 315.10594229
• SMILES: O=C(c1ccc(cc1)C(c1ccccc1)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H14FNO/c22-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)20(14-23)15-4-2-1-3-5-15/h1-13,20H
• InChIKey: QJMRRCCYVJFYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00231980
• PubChem SID: 162087379
• PubChem CID: 2774429

CALCULATED PROPERTIES

• Acid pKa: 12.957127
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9477882
• LogD (pH = 7.4): 4.947787
• Log P: 4.9477882
• Molar Refractivity: 91.8063 cm^3
• Polarizability: 34.738834 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C

Safety Information

• Storage Warning: Irritant