2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazole

• ChemBase ID: 552081
• Molecular Formular: C10H8ClFN2O
• Molecular Mass: 226.6347232
• Monoisotopic Mass: 226.03091879
• SMILES: c1(c2ncc[nH]2)c(c(ccc1Cl)OC)F
• Canonical SMILES: COc1ccc(c(c1F)c1ncc[nH]1)Cl
• InChI: InChI=1S/C10H8ClFN2O/c1-15-7-3-2-6(11)8(9(7)12)10-13-4-5-14-10/h2-5H,1H3,(H,13,14)
• InChIKey: IOIMZLWRPYAMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazole
• Synonyms: 2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1285243
• LogD (pH = 7.4): 2.4613814
• Log P: 2.4686215
• Molar Refractivity: 65.5988 cm^3
• Polarizability: 21.522982 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.45
• LOG S: -2.09
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2