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

• ChemBase编号: 811595
• 分子式: C14H7F6NO
• 平均质量: 319.2018992
• 单一同位素质量: 319.04318317
• SMILES: n1cc(cc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO/c15-13(16,17)11-2-9(3-12(4-11)14(18,19)20)10-1-8(7-22)5-21-6-10/h1-7H
• InChIKey: HBWFTFSZMSBSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8672593
• LogD (pH = 7.4): 3.8709507
• Log P: 3.8709981
• 摩尔折射率: 67.5687 cm^3
• 极化性: 24.651268 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%