4-(aminomethyl)-2-fluorobenzonitrile

• ChemBase ID: 293466
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#Cc1ccc(CN)cc1F
• Canonical SMILES: NCc1ccc(c(c1)F)C#N
• InChI: InChI=1S/C8H7FN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,4,10H2
• InChIKey: QREAXVRKRXUJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 4-(aminomethyl)-2-fluorobenzonitrile
• Synonyms: 4-(Aminomethyl)-2-fluorobenzonitrile; 4-Aminomethyl-2-fluoro-benzonitrile

Database IDs

• CAS Number: 368426-73-7
• MDL Number: MFCD06658314
• PubChem SID: 180678997
• PubChem CID: 21904652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8596094
• LogD (pH = 7.4): -0.73341805
• Log P: 1.0978124
• Molar Refractivity: 40.4694 cm^3
• Polarizability: 15.184167 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%