ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 59624
• 分子式: C14H11F4NO3
• 平均质量: 317.2356528
• 单一同位素质量: 317.0675061
• SMILES: c1(c(=O)c2c(n(c1)CCF)c(c(c(c2)F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCF)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C14H11F4NO3/c1-2-22-14(21)8-6-19(4-3-15)12-7(13(8)20)5-9(16)10(17)11(12)18/h5-6H,2-4H2,1H3
• InChIKey: HDGNABAQEHQIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylate
• 别名: Ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

登记号

• MDL号: MFCD00185753
• PubChem SID: 162064387
• PubChem CID: 5088135

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7382364
• LogD (pH = 7.4): 2.7382364
• Log P: 2.7382364
• 摩尔折射率: 70.0949 cm^3
• 极化性: 25.24121 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false