2-(4-amino-3-fluorophenyl)acetonitrile

• ChemBase ID: 97361
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: Fc1c(ccc(c1)CC#N)N
• Canonical SMILES: N#CCc1ccc(c(c1)F)N
• InChI: InChI=1S/C8H7FN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
• InChIKey: UKKWYLDRWNSBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-amino-3-fluorophenyl)acetonitrile
• Synonyms: 4-Amino-3-fluorophenylacetonitrile

Database IDs

• MDL Number: MFCD03094243
• PubChem SID: 162083971
• PubChem CID: 2737689

CALCULATED PROPERTIES

• Acid pKa: 14.023343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98249245
• LogD (pH = 7.4): 0.982716
• Log P: 0.98271894
• Molar Refractivity: 41.2617 cm^3
• Polarizability: 14.6722145 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant