2-(benzylamino)-2-(3,4-difluorophenyl)acetonitrile

• ChemBase ID: 277667
• Molecular Formular: C15H12F2N2
• Molecular Mass: 258.2659864
• Monoisotopic Mass: 258.09685483
• SMILES: N#CC(c1cc(c(cc1)F)F)NCc1ccccc1
• Canonical SMILES: N#CC(c1ccc(c(c1)F)F)NCc1ccccc1
• InChI: InChI=1S/C15H12F2N2/c16-13-7-6-12(8-14(13)17)15(9-18)19-10-11-4-2-1-3-5-11/h1-8,15,19H,10H2
• InChIKey: PKYKPZFGXGDEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(3,4-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(benzylamino)-2-(3,4-difluorophenyl)acetonitrile
• Synonyms: 2-(benzylamino)-2-(3,4-difluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD12897490
• PubChem SID: 164333577
• PubChem CID: 54594702

CALCULATED PROPERTIES

• Acid pKa: 14.79122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2673743
• LogD (pH = 7.4): 3.289076
• Log P: 3.28936
• Molar Refractivity: 69.1606 cm^3
• Polarizability: 26.124277 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%