2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide

• ChemBase编号: 512890
• 分子式: C13H8ClF3N2O
• 平均质量: 300.6636296
• 单一同位素质量: 300.02772523
• SMILES: c1(c(cc(c2cnc(C(F)(F)F)cc2)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O/c14-10-5-7(1-3-9(10)12(18)20)8-2-4-11(19-6-8)13(15,16)17/h1-6H,(H2,18,20)
• InChIKey: PENYHQIGNAJCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide
• IUPAC传统名: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide
• 别名: 2-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.016875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1211689
• LogD (pH = 7.4): 3.1211834
• Log P: 3.1211824
• 摩尔折射率: 68.5222 cm^3
• 极化性: 26.208723 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.64
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3