2-bromo-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide

• ChemBase编号: 96157
• 分子式: C9H8BrF3N2O2
• 平均质量: 313.0712296
• 单一同位素质量: 311.97212417
• SMILES: n1cc(cc(c1OC)C(F)(F)F)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1cnc(c(c1)C(F)(F)F)OC
• InChI: InChI=1S/C9H8BrF3N2O2/c1-17-8-6(9(11,12)13)2-5(4-14-8)15-7(16)3-10/h2,4H,3H2,1H3,(H,15,16)
• InChIKey: JLJPZUJNZBJGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide
• IUPAC传统名: 2-bromo-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide
• 别名: 2-bromo-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide

登记号

• MDL号: MFCD01764538
• PubChem SID: 162082806
• PubChem CID: 2781052

理论计算性质

• Acid pKa: 12.53907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.030739
• LogD (pH = 7.4): 2.0307543
• Log P: 2.0307577
• 摩尔折射率: 59.2512 cm^3
• 极化性: 21.313189 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true