2-(3-chloro-2-fluorophenyl)-1-methyl-1H-imidazole

• ChemBase ID: 565365
• Molecular Formular: C10H8ClFN2
• Molecular Mass: 210.6353232
• Monoisotopic Mass: 210.03600417
• SMILES: c1(c2c(c(Cl)ccc2)F)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1cccc(c1F)Cl
• InChI: InChI=1S/C10H8ClFN2/c1-14-6-5-13-10(14)7-3-2-4-8(11)9(7)12/h2-6H,1H3
• InChIKey: DTRULOYUINQJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2-fluorophenyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(3-chloro-2-fluorophenyl)-1-methylimidazole
• Synonyms: 2-(3-chloro-2-fluorophenyl)-1-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4639535
• LogD (pH = 7.4): 2.8410575
• Log P: 2.8499687
• Molar Refractivity: 64.0323 cm^3
• Polarizability: 20.741959 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.95
• LOG S: -3.26
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1