2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 96732
• 分子式: C13H8ClF3N2O
• 平均质量: 300.6636296
• 单一同位素质量: 300.02772523
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O/c14-11-6-8(4-5-18-11)12(20)19-10-3-1-2-9(7-10)13(15,16)17/h1-7H,(H,19,20)
• InChIKey: HUOKTLKJCQQGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• 别名: N4-[3-(trifluoromethyl)phenyl]-2-chloroisonicotinamide

登记号

• MDL号: MFCD00278150
• PubChem SID: 162083381
• PubChem CID: 2781995

理论计算性质

• Acid pKa: 10.985766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5495272
• LogD (pH = 7.4): 3.5494215
• Log P: 3.5495286
• 摩尔折射率: 71.2744 cm^3
• 极化性: 25.191809 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true