{[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine

• ChemBase编号: 803053
• 分子式: C9H11F3N2O
• 平均质量: 220.1916496
• 单一同位素质量: 220.08234764
• SMILES: N(C)Cc1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: CNCc1cc(cnc1OC)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-13-4-6-3-7(9(10,11)12)5-14-8(6)15-2/h3,5,13H,4H2,1-2H3
• InChIKey: DSQOJBUBMUFAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• 别名: (2-METHOXY-5-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): -1.190436
• LogD (pH = 7.4): 0.47617173
• Log P: 1.628557
• 摩尔折射率: 49.8995 cm^3
• 极化性: 18.361023 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%