2-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 124796
• Molecular Formular: C15H15ClFN3
• Molecular Mass: 291.7511032
• Monoisotopic Mass: 291.0938534
• SMILES: c1(nc2c([nH]1)cccc2)CC(c1ccc(cc1)F)N.Cl
• Canonical SMILES: Fc1ccc(cc1)C(Cc1nc2c([nH]1)cccc2)N.Cl
• InChI: InChI=1S/C15H14FN3.ClH/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15;/h1-8,12H,9,17H2,(H,18,19);1H
• InChIKey: UGRAUYOTCVGAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-fluorophenyl)ethanamine hydrochloride
• Synonyms: 2-(1H-benzo[d]imidazol-2-yl)-1-(4-fluorophenyl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162219149
• PubChem CID: 52997045

CALCULATED PROPERTIES

• Acid pKa: 12.375914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.66662055
• LogD (pH = 7.4): 0.5581637
• Log P: 2.6223938
• Molar Refractivity: 71.9675 cm^3
• Polarizability: 29.02613 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl