3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride

• ChemBase ID: 310222
• Molecular Formular: C10H13ClFN3
• Molecular Mass: 229.6817232
• Monoisotopic Mass: 229.07820333
• SMILES: n1c2c([nH]c1CCCN)ccc(c2)F.Cl
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2)F.Cl
• InChI: InChI=1S/C10H12FN3.ClH/c11-7-3-4-8-9(6-7)14-10(13-8)2-1-5-12;/h3-4,6H,1-2,5,12H2,(H,13,14);1H
• InChIKey: QOCFMCCFTBFEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• Synonyms: [3-(5-fluoro-1H-benzimidazol-2-yl)propyl]amine hydrochloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5822754
• LogD (pH = 7.4): -1.3927333
• Log P: 1.1268147
• Molar Refractivity: 52.4397 cm^3
• Polarizability: 21.261536 Å^3
• Polar Surface Area: 54.7 Å^2