1-benzyl-4-(4-fluorophenyl)-1H-imidazol-5-amine hydrochloride

• ChemBase ID: 266121
• Molecular Formular: C16H15ClFN3
• Molecular Mass: 303.7618032
• Monoisotopic Mass: 303.0938534
• SMILES: n1(c(c(nc1)c1ccc(cc1)F)N)Cc1ccccc1.Cl
• Canonical SMILES: Fc1ccc(cc1)c1ncn(c1N)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H14FN3.ClH/c17-14-8-6-13(7-9-14)15-16(18)20(11-19-15)10-12-4-2-1-3-5-12;/h1-9,11H,10,18H2;1H
• InChIKey: OUXHSZMOOAMLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-fluorophenyl)-1H-imidazol-5-amine hydrochloride
• IUPAC Traditional name: 3-benzyl-5-(4-fluorophenyl)imidazol-4-amine hydrochloride
• Synonyms: 1-benzyl-4-(4-fluorophenyl)-1H-imidazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD15209592
• PubChem SID: 164322031
• PubChem CID: 47002596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.274114
• LogD (pH = 7.4): 3.070001
• Log P: 3.2390676
• Molar Refractivity: 77.4564 cm^3
• Polarizability: 30.242838 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%