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

• ChemBase ID: 18017
• Molecular Formular: C10H12FN3
• Molecular Mass: 193.2207832
• Monoisotopic Mass: 193.10152562
• SMILES: n1c2c([nH]c1CCCN)ccc(c2)F
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H12FN3/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)
• InChIKey: ARDAZMOGCHSNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(5-Fluoro-1H-benzoimidazol-2-yl)-propylamine; 3-(5-fluoro-1H-benzimidazol-2-yl)propan-1-amine; 3-(5-Fluoro-1H-benzimidazol-2-yl)propylamine; 2-(3-Aminopropyl)-5-fluoro-1H-benzimidazole

Database IDs

• CAS Number: 883541-03-5
• MDL Number: MFCD19374125; MFCD06410899
• PubChem SID: 160981324
• PubChem CID: 6484112

CALCULATED PROPERTIES

• Acid pKa: 12.618559
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false