4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase编号: 100121
• 分子式: C11H6ClF4N
• 平均质量: 263.6186528
• 单一同位素质量: 263.01248976
• SMILES: n1c(cc(c2c1cc(c(c2)C)F)Cl)C(F)(F)F
• Canonical SMILES: Cc1cc2c(Cl)cc(nc2cc1F)C(F)(F)F
• InChI: InChI=1S/C11H6ClF4N/c1-5-2-6-7(12)3-10(11(14,15)16)17-9(6)4-8(5)13/h2-4H,1H3
• InChIKey: CEFMUTPURRWZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline
• 别名: 4-Chloro-7-fluoro-6-methyl-2-(trifluoromethyl)quinoline 97%

登记号

• MDL号: MFCD03094479
• PubChem SID: 162086277
• PubChem CID: 2773696

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.654767
• LogD (pH = 7.4): 4.6547675
• Log P: 4.6547675
• 摩尔折射率: 55.6434 cm^3
• 极化性: 21.461672 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant