2-[(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase编号: 234220
• 分子式: C12H16ClF3N2O2
• 平均质量: 312.7158496
• 单一同位素质量: 312.0852401
• SMILES: C(c1c(NC(=O)CNCCOC)cccc1)(F)(F)F.Cl
• Canonical SMILES: COCCNCC(=O)Nc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C12H15F3N2O2.ClH/c1-19-7-6-16-8-11(18)17-10-5-3-2-4-9(10)12(13,14)15;/h2-5,16H,6-8H2,1H3,(H,17,18);1H
• InChIKey: ZSKPYVICBBWAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC传统名: 2-[(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• 别名: 2-[(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

登记号

• MDL号: MFCD08447147
• PubChem SID: 164290130
• PubChem CID: 43405246

理论计算性质

• Acid pKa: 12.314865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75167924
• LogD (pH = 7.4): 0.96701044
• Log P: 1.5502797
• 摩尔折射率: 66.0725 cm^3
• 极化性: 24.127007 Å^3
• 极化表面积: 50.36 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

• 疏水性(logP): 0.625

产品相关信息

• 纯度: 95%
• 成盐信息: HCl