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

• ChemBase编号: 811629
• 分子式: C14H7F6NO2
• 平均质量: 335.2012992
• 单一同位素质量: 335.03809779
• SMILES: OC(=O)c1cc(cnc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1cncc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO2/c15-13(16,17)10-2-7(3-11(4-10)14(18,19)20)8-1-9(12(22)23)6-21-5-8/h1-6H,(H,22,23)
• InChIKey: HHJDYJOZLDPADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• 别名: 5-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-NICOTINIC ACID

理论计算性质

• Acid pKa: 3.9726274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.044346
• LogD (pH = 7.4): 0.52432835
• Log P: 3.4273715
• 摩尔折射率: 68.2409 cm^3
• 极化性: 25.222414 Å^3
• 极化表面积: 50.19 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%