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

• ChemBase编号: 100133
• 分子式: C12H9F4NO
• 平均质量: 259.1995728
• 单一同位素质量: 259.06202679
• SMILES: n1c(cc(c2c1cc(c(c2)C)F)OC)C(F)(F)F
• Canonical SMILES: COc1cc(nc2c1cc(C)c(c2)F)C(F)(F)F
• InChI: InChI=1S/C12H9F4NO/c1-6-3-7-9(4-8(6)13)17-11(12(14,15)16)5-10(7)18-2/h3-5H,1-2H3
• InChIKey: TZARGGASUFGHBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03094488
• PubChem SID: 162086422
• PubChem CID: 2774556

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8929248
• LogD (pH = 7.4): 3.8930497
• Log P: 3.8930514
• 摩尔折射率: 57.3018 cm^3
• 极化性: 22.03542 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