{[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine

• ChemBase编号: 803032
• 分子式: C9H11F3N2O
• 平均质量: 220.1916496
• 单一同位素质量: 220.08234764
• SMILES: N(C)Cc1c(nc(cc1)C(F)(F)F)OC
• Canonical SMILES: CNCc1ccc(nc1OC)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-13-5-6-3-4-7(9(10,11)12)14-8(6)15-2/h3-4,13H,5H2,1-2H3
• InChIKey: RYGOKJBMMJYZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-methoxy-6-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• 别名: (2-METHOXY-6-TRIFLUOROMETHYL-PYRIDIN-3-YLMETHYL)-METHYL-AMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8445183
• LogD (pH = 7.4): 0.80073696
• Log P: 2.0144074
• 摩尔折射率: 49.5275 cm^3
• 极化性: 18.364157 Å^3
• 极化表面积: 34.15 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%