1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole

• ChemBase编号: 687121
• 分子式: C12H11F3N2
• 平均质量: 240.2243496
• 单一同位素质量: 240.08743302
• SMILES: C(c1ccc(cc1)CCn1cncc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CCn1cncc1)(F)F
• InChI: InChI=1S/C12H11F3N2/c13-12(14,15)11-3-1-10(2-4-11)5-7-17-8-6-16-9-17/h1-4,6,8-9H,5,7H2
• InChIKey: VLTPUWOGFWGGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}imidazole
• 别名: 1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4368508
• LogD (pH = 7.4): 2.901063
• Log P: 2.9694347
• 摩尔折射率: 59.2508 cm^3
• 极化性: 21.33698 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4