N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide

• ChemBase编号: 276100
• 分子式: C11H13F3N2O
• 平均质量: 246.2289296
• 单一同位素质量: 246.09799771
• SMILES: C(c1cc(CNCC(=O)NC)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O/c1-15-10(17)7-16-6-8-3-2-4-9(5-8)11(12,13)14/h2-5,16H,6-7H2,1H3,(H,15,17)
• InChIKey: AWMPRYLANMHZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide
• IUPAC传统名: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide
• 别名: N-methyl-2-({[3-(trifluoromethyl)phenyl]methyl}amino)acetamide

登记号

• MDL号: MFCD11151676
• PubChem SID: 164332010
• PubChem CID: 28573706

理论计算性质

• Acid pKa: 13.764134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1876423
• LogD (pH = 7.4): 0.5467429
• Log P: 1.3041599
• 摩尔折射率: 58.0832 cm^3
• 极化性: 21.556095 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.5

产品相关信息

• 纯度: 95%