5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase编号: 811580
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: n1cc(cc(c1)c1cc(ccc1)OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11/h1-8H
• InChIKey: MSQIUBJWMXWHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• IUPAC传统名: 5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• 别名: 5-[3-(TRIFLUOROMETHOXY)PHENYL]PYRIDINE-3-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5427198
• LogD (pH = 7.4): 3.546366
• Log P: 3.5464127
• 摩尔折射率: 58.6916 cm^3
• 极化性: 24.008772 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

产品相关信息

• 纯度: 98%