4-chloro-3-methyl-2,2-diphenylbutanenitrile

• ChemBase ID: 109487
• Molecular Formular: C17H16ClN
• Molecular Mass: 269.76864
• Monoisotopic Mass: 269.0971272
• SMILES: CC(CCl)C(C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(C(c1ccccc1)(c1ccccc1)C#N)C
• InChI: InChI=1S/C17H16ClN/c1-14(12-18)17(13-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12H2,1H3
• InChIKey: PEHXKUSWSJTMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-chloro-3-methyl-2,2-diphenylbutanenitrile
• Synonyms: γ-CHLORO-α,α-DIPHENYL-β-METHYLBUTYRONITRILE

Database IDs

• CAS Number: 133132-74-8
• PubChem SID: 162095143
• PubChem CID: 257621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6292024
• LogD (pH = 7.4): 4.6292024
• Log P: 4.6292024
• Molar Refractivity: 90.0621 cm^3
• Polarizability: 30.79419 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211242

MP Biomedicals Rare Chemical collection