2,2-difluoro-2-(2-fluorophenyl)acetonitrile

• ChemBase ID: 277491
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: C(c1c(F)cccc1)(C#N)(F)F
• Canonical SMILES: N#CC(c1ccccc1F)(F)F
• InChI: InChI=1S/C8H4F3N/c9-7-4-2-1-3-6(7)8(10,11)5-12/h1-4H
• InChIKey: YNDXGFAYAOCVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2,2-difluoro-2-(2-fluorophenyl)acetonitrile
• Synonyms: 2,2-difluoro-2-(2-fluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD19686444
• PubChem SID: 164333401
• PubChem CID: 54594638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5796533
• LogD (pH = 7.4): 2.5796533
• Log P: 2.5796533
• Molar Refractivity: 36.6801 cm^3
• Polarizability: 13.194423 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%