1-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine

• ChemBase ID: 117076
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: n1c([nH]cc1c1ccc(cc1)F)C(N)C
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]c(n1)C(N)C
• InChI: InChI=1S/C11H12FN3/c1-7(13)11-14-6-10(15-11)8-2-4-9(12)5-3-8/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: BZQHDPSKUBNQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethanamine
• Synonyms: {1-[4-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107104
• PubChem CID: 43649850

CALCULATED PROPERTIES

• Acid pKa: 12.936116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.84498316
• LogD (pH = 7.4): 0.7917797
• Log P: 1.7982526
• Molar Refractivity: 56.2877 cm^3
• Polarizability: 22.9479 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.467

Product Information

• Purity: 95+%
• Salt Data: 2 HCl