ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride

• ChemBase编号: 265520
• 分子式: C12H15ClF3NO2
• 平均质量: 297.7012096
• 单一同位素质量: 297.07434107
• SMILES: C(c1ccc(cc1)CNCC(=O)OCC)(F)(F)F.Cl
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO2.ClH/c1-2-18-11(17)8-16-7-9-3-5-10(6-4-9)12(13,14)15;/h3-6,16H,2,7-8H2,1H3;1H
• InChIKey: HFWMTKDHJPFLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride
• IUPAC传统名: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride
• 别名: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride

登记号

• MDL号: MFCD14705776
• PubChem SID: 164321430
• PubChem CID: 47002424

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9308592
• LogD (pH = 7.4): 2.3799632
• Log P: 2.3901284
• 摩尔折射率: 60.882 cm^3
• 极化性: 22.96331 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208 - 210°C
• 疏水性(logP): 2.886

产品相关信息

• 纯度: 95%