2,2-bis(4-fluorophenyl)-2-phenylacetonitrile

• ChemBase ID: 244300
• Molecular Formular: C20H13F2N
• Molecular Mass: 305.3207264
• Monoisotopic Mass: 305.10160586
• SMILES: C(C#N)(c1ccc(cc1)F)(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C20H13F2N/c21-18-10-6-16(7-11-18)20(14-23,15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-13H
• InChIKey: OIIGTIPIURUMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-fluorophenyl)-2-phenylacetonitrile
• IUPAC Traditional name: 2,2-bis(4-fluorophenyl)-2-phenylacetonitrile
• Synonyms: 2,2-bis(4-fluorophenyl)-2-phenylacetonitrile

Database IDs

• MDL Number: MFCD09743760
• PubChem SID: 164300210
• PubChem CID: 24799666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3209553
• LogD (pH = 7.4): 5.3209553
• Log P: 5.3209553
• Molar Refractivity: 86.9213 cm^3
• Polarizability: 32.32451 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.636

Product Information

• Purity: 95%