2-amino-2-(3-fluorophenyl)acetonitrile

• ChemBase ID: 269611
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#CC(c1cc(F)ccc1)N
• Canonical SMILES: N#CC(c1cccc(c1)F)N
• InChI: InChI=1S/C8H7FN2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8H,11H2
• InChIKey: MEMUVHAYYFDVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(3-fluorophenyl)acetonitrile
• Synonyms: 2-amino-2-(3-fluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD09041245
• PubChem SID: 164325521
• PubChem CID: 14231909

CALCULATED PROPERTIES

• Acid pKa: 15.295606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49605218
• LogD (pH = 7.4): 0.9781659
• Log P: 0.98960465
• Molar Refractivity: 39.557 cm^3
• Polarizability: 15.039365 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%