4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

• ChemBase编号: 95940
• 分子式: C11H4ClF6NO
• 平均质量: 315.5989792
• 单一同位素质量: 314.98856075
• SMILES: n1c(cc(c2cc(ccc12)OC(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2c1cc(cc2)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6NO/c12-7-4-9(10(13,14)15)19-8-2-1-5(3-6(7)8)20-11(16,17)18/h1-4H
• InChIKey: UXLVWJGHJDXMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline
• 别名: 4-chloro-6-(trifluoromethoxy)-2-(trifluoromethyl)quinoline

登记号

• MDL号: MFCD01566524
• PubChem SID: 162082589
• PubChem CID: 628848

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4297547
• LogD (pH = 7.4): 5.4297557
• Log P: 5.4297557
• 摩尔折射率: 53.4561 cm^3
• 极化性: 22.209435 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false