(4,5-dichloro-1H-imidazol-1-yl)methyl 3-(trifluoromethyl)benzoate

• ChemBase编号: 95906
• 分子式: C12H7Cl2F3N2O2
• 平均质量: 339.0973896
• 单一同位素质量: 337.98366749
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H7Cl2F3N2O2/c13-9-10(14)19(5-18-9)6-21-11(20)7-2-1-3-8(4-7)12(15,16)17/h1-5H,6H2
• InChIKey: JZIPRTZKJZPLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5-dichloro-1H-imidazol-1-yl)methyl 3-(trifluoromethyl)benzoate
• IUPAC传统名: (4,5-dichloroimidazol-1-yl)methyl 3-(trifluoromethyl)benzoate
• 别名: (4,5-dichloro-1H-imidazol-1-yl)methyl 3-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD00108717
• PubChem SID: 162082555
• PubChem CID: 2780619

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0138707
• LogD (pH = 7.4): 4.0148635
• Log P: 4.0148764
• 摩尔折射率: 71.479 cm^3
• 极化性: 26.51139 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true