(5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 96792
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: n1c([nH]c2c1cc(cc2)F)CN
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C8H8FN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4,10H2,(H,11,12)
• InChIKey: BFKMHHYAXUAKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (5-fluoro-1H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: 1-(5-fluoro-1H-benzimidazol-2-yl)methanamine; (5-fluoro-1H-benzo[d]imidazol-2-yl)methanamine; (5-Fluoro-1H-benzimidazol-2-yl)methylamine; 2-(Aminomethyl)-5-fluoro-1H-benzimidazole

Database IDs

• MDL Number: MFCD09038244; MFCD09038196
• PubChem SID: 162083439
• PubChem CID: 24252545

CALCULATED PROPERTIES

• Acid pKa: 11.567269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8748928
• LogD (pH = 7.4): -0.1881779
• Log P: 0.6011408
• Molar Refractivity: 42.9853 cm^3
• Polarizability: 17.655989 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%