7-fluoro-6-methyl-2-(trifluoromethyl)quinolin-4-ol

• ChemBase编号: 100120
• 分子式: C11H7F4NO
• 平均质量: 245.1729928
• 单一同位素质量: 245.04637673
• SMILES: n1c(cc(c2c1cc(c(c2)C)F)O)C(F)(F)F
• Canonical SMILES: Cc1cc2c(O)cc(nc2cc1F)C(F)(F)F
• InChI: InChI=1S/C11H7F4NO/c1-5-2-6-8(3-7(5)12)16-10(4-9(6)17)11(13,14)15/h2-4H,1H3,(H,16,17)
• InChIKey: VDTGMGXSHDZHHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03094478
• PubChem SID: 162086500
• PubChem CID: 2774494

理论计算性质

• Acid pKa: 10.653979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7471533
• LogD (pH = 7.4): 3.7469196
• Log P: 3.7471573
• 摩尔折射率: 52.8195 cm^3
• 极化性: 20.168362 Å^3
• 极化表面积: 33.12 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