5-fluoro-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase编号: 100129
• 分子式: C11H7F4N
• 平均质量: 229.1735928
• 单一同位素质量: 229.05146211
• SMILES: n1c(ccc2c1ccc(c2F)C)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1F)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7F4N/c1-6-2-4-8-7(10(6)12)3-5-9(16-8)11(13,14)15/h2-5H,1H3
• InChIKey: BGTSJZLNRAUCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC传统名: 5-fluoro-6-methyl-2-(trifluoromethyl)quinoline
• 别名: 5-Fluoro-6-methyl-2-(trifluoromethyl)quinoline 97%

登记号

• MDL号: MFCD03094486
• PubChem SID: 162086586
• PubChem CID: 2774644

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0507154
• LogD (pH = 7.4): 4.0507226
• Log P: 4.0507226
• 摩尔折射率: 50.8386 cm^3
• 极化性: 19.47551 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