ethyl 2-(trifluoromethyl)quinoline-7-carboxylate

• ChemBase编号: 97666
• 分子式: C13H10F3NO2
• 平均质量: 269.2192096
• 单一同位素质量: 269.06636323
• SMILES: n1c(ccc2ccc(cc12)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2/c1-2-19-12(18)9-4-3-8-5-6-11(13(14,15)16)17-10(8)7-9/h3-7H,2H2,1H3
• InChIKey: MYVVEXBDJHCQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(trifluoromethyl)quinoline-7-carboxylate
• IUPAC传统名: ethyl 2-(trifluoromethyl)quinoline-7-carboxylate
• 别名: 7-(Ethoxycarbonyl)-2-(trifluoromethyl)quinoline; Ethyl 2-(trifluoromethyl)quinoline-7-carboxylate

登记号

• CAS号: 952182-55-7
• PubChem SID: 162084251
• PubChem CID: 45073298

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7548835
• LogD (pH = 7.4): 3.7548842
• Log P: 3.7548842
• 摩尔折射率: 62.3549 cm^3
• 极化性: 24.261335 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon