5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase编号: 100131
• 分子式: C12H9F4NO
• 平均质量: 259.1995728
• 单一同位素质量: 259.06202679
• SMILES: n1c(cc(c2c1ccc(c2F)C)OC)C(F)(F)F
• Canonical SMILES: COc1cc(nc2c1c(F)c(cc2)C)C(F)(F)F
• InChI: InChI=1S/C12H9F4NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3
• InChIKey: UAMQAVATIOIALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC传统名: 5-fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline
• 别名: 5-Fluoro-4-methoxy-6-methyl-2-(trifluoromethyl)quinoline 97%

登记号

• MDL号: MFCD03094487
• PubChem SID: 162086342
• PubChem CID: 2774555

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8928175
• LogD (pH = 7.4): 3.8930483
• Log P: 3.8930514
• 摩尔折射率: 57.3018 cm^3
• 极化性: 22.039013 Å^3
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant