5-(aminomethyl)-2-fluorobenzonitrile

• ChemBase ID: 96850
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#Cc1c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H7FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H,4,10H2
• InChIKey: VRSKZZIXPDVEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(aminomethyl)-2-fluorobenzonitrile
• Synonyms: 3-Cyano-4-fluorobenzylamine; 5-(Aminomethyl)-2-fluorobenzonitrile

Database IDs

• CAS Number: 368426-86-2
• PubChem SID: 162083494
• PubChem CID: 18616197

CALCULATED PROPERTIES

• Polarizability: 15.1842375 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8647032
• LogD (pH = 7.4): -0.7637476
• Log P: 1.0978124
• Molar Refractivity: 40.4694 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant