2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazole

• ChemBase编号: 487893
• 分子式: C11H9F3N2O
• 平均质量: 242.1971696
• 单一同位素质量: 242.06669758
• SMILES: n1c(c[nH]c1C)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c1-7-15-6-10(16-7)8-3-2-4-9(5-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: KDRPFHWFZIYUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• 别名: 2-methyl-4-[3-(trifluoromethoxy)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.1439495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5181918
• LogD (pH = 7.4): 3.3932753
• Log P: 3.4420278
• 摩尔折射率: 51.288 cm^3
• 极化性: 21.601055 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.93
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2