N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 96155
• 分子式: C10H8ClF3N2O
• 平均质量: 264.6315296
• 单一同位素质量: 264.02772523
• SMILES: n1c(c(cc(c1)NC(=O)C1CC1)C(F)(F)F)Cl
• Canonical SMILES: O=C(C1CC1)Nc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H8ClF3N2O/c11-8-7(10(12,13)14)3-6(4-15-8)16-9(17)5-1-2-5/h3-5H,1-2H2,(H,16,17)
• InChIKey: VTGQSBHWSTXRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]cyclopropanecarboxamide
• 别名: N1-[6-chloro-5-(trifluoromethyl)-3-pyridyl]cyclopropane-1-carboxamide

登记号

• MDL号: MFCD00179739
• PubChem SID: 162082804
• PubChem CID: 2781049

理论计算性质

• Acid pKa: 12.568071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4751499
• LogD (pH = 7.4): 2.4751475
• Log P: 2.4751503
• 摩尔折射率: 58.0031 cm^3
• 极化性: 20.607447 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