3-(trifluoromethyl)quinoline-2-carboxylic acid

• ChemBase编号: 100540
• 分子式: C11H6F3NO2
• 平均质量: 241.1660496
• 单一同位素质量: 241.0350631
• SMILES: n1c(c(cc2ccccc12)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2cc1C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-6-3-1-2-4-8(6)15-9(7)10(16)17/h1-5H,(H,16,17)
• InChIKey: CVSCZIGOYYGAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)quinoline-2-carboxylic acid
• IUPAC传统名: 3-(trifluoromethyl)quinoline-2-carboxylic acid
• 别名: 3-(Trifluoromethyl)quinoline-2-carboxylic acid 97%

登记号

• MDL号: MFCD08458127
• PubChem SID: 162087376
• PubChem CID: 12025165

理论计算性质

• Acid pKa: 0.52287453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.878356
• LogD (pH = 7.4): -0.36809573
• Log P: 2.1838539
• 摩尔折射率: 52.8372 cm^3
• 极化性: 20.410095 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true