2-(5-amino-2-fluorophenyl)acetonitrile

• ChemBase ID: 98808
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#CCc1c(ccc(c1)N)F
• Canonical SMILES: Nc1cc(CC#N)c(cc1)F
• InChI: InChI=1S/C8H7FN2/c9-8-2-1-7(11)5-6(8)3-4-10/h1-2,5H,3,11H2
• InChIKey: CIECFZFULXKRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(5-amino-2-fluorophenyl)acetonitrile
• Synonyms: 5-Amino-2-fluorophenylacetonitrile

Database IDs

• MDL Number: MFCD03094343
• PubChem SID: 162085173
• PubChem CID: 2737691

CALCULATED PROPERTIES

• Acid pKa: 12.980645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9781335
• LogD (pH = 7.4): 0.98265976
• Log P: 0.98271894
• Molar Refractivity: 41.2617 cm^3
• Polarizability: 14.670853 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant