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

• ChemBase编号: 812128
• 分子式: C13H8F3NO
• 平均质量: 251.2039296
• 单一同位素质量: 251.05579854
• SMILES: c1c(cnc(c1)c1c(cccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)11-4-2-1-3-10(11)12-6-5-9(8-18)7-17-12/h1-8H
• InChIKey: KWMIRHYLWDQLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3784277
• LogD (pH = 7.4): 3.3789928
• Log P: 3.379
• 摩尔折射率: 61.223 cm^3
• 极化性: 23.259844 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%