2-(trifluoromethyl)quinoline-8-carbaldehyde

• ChemBase编号: 801124
• 分子式: C11H6F3NO
• 平均质量: 225.1666496
• 单一同位素质量: 225.04014848
• SMILES: c1c(c2c(cc1)ccc(n2)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc2c1nc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO/c12-11(13,14)9-5-4-7-2-1-3-8(6-16)10(7)15-9/h1-6H
• InChIKey: CJCQBOVRBOFCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)quinoline-8-carbaldehyde
• IUPAC传统名: 2-(trifluoromethyl)quinoline-8-carbaldehyde
• 别名: 2-(TRIFLUOROMETHYL)QUINOLINE-8-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.107101
• LogD (pH = 7.4): 3.1071017
• Log P: 3.1071017
• 摩尔折射率: 52.165 cm^3
• 极化性: 19.87982 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%