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

• ChemBase ID: 100636
• Molecular Formular: C22H16FNO2
• Molecular Mass: 345.3663432
• Monoisotopic Mass: 345.11650698
• SMILES: O=C(c1ccc(cc1)C(c1ccc(cc1)OC)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(c1ccc(cc1)OC)c1ccc(cc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H16FNO2/c1-26-20-12-8-16(9-13-20)21(14-24)15-2-4-17(5-3-15)22(25)18-6-10-19(23)11-7-18/h2-13,21H,1H3
• InChIKey: HBKKACMTMUNMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00232013
• PubChem SID: 162086984
• PubChem CID: 2774425

CALCULATED PROPERTIES

• Acid pKa: 12.860824
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.790117
• LogD (pH = 7.4): 4.7901154
• Log P: 4.790117
• Molar Refractivity: 98.2695 cm^3
• Polarizability: 37.250717 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• Storage Warning: Irritant