5-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase编号: 811581
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: c1c(cncc1c1ccc(cc1)OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-3-1-10(2-4-12)11-5-9(8-18)6-17-7-11/h1-8H
• InChIKey: YYEPVSJUJXVUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• IUPAC传统名: 5-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• 别名: 5-(4-(TRIFLUOROMETHOXY)PHENYL)NICOTINALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5424705
• LogD (pH = 7.4): 3.5463629
• Log P: 3.5464127
• 摩尔折射率: 58.6916 cm^3
• 极化性: 24.006687 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%