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

• ChemBase编号: 811477
• 分子式: C13H8F3NO
• 平均质量: 251.2039296
• 单一同位素质量: 251.05579854
• SMILES: c1cc(nc(c1)C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-18)17-12/h1-8H
• InChIKey: GQXFYLBCLLEBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• IUPAC传统名: 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• 别名: 6-(3-(TRIFLUOROMETHYL)PHENYL)PICOLINALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0526447
• LogD (pH = 7.4): 4.0535316
• Log P: 4.053543
• 摩尔折射率: 60.8378 cm^3
• 极化性: 23.260424 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%