6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

• ChemBase编号: 811493
• 分子式: C14H7F6NO
• 平均质量: 319.2018992
• 单一同位素质量: 319.04318317
• SMILES: n1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)12-3-1-2-11(7-22)21-12/h1-7H
• InChIKey: ZEGFTCBQIVKNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• IUPAC传统名: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• 别名: 6-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PYRIDINE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.930593
• LogD (pH = 7.4): 4.931381
• Log P: 4.9313917
• 摩尔折射率: 66.8115 cm^3
• 极化性: 24.656616 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%