N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide

• ChemBase编号: 285693
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: C(c1cc(c(NC(=O)CN(CC)CC)cc1)N)(F)(F)F
• Canonical SMILES: CCN(CC(=O)Nc1ccc(cc1N)C(F)(F)F)CC
• InChI: InChI=1S/C13H18F3N3O/c1-3-19(4-2)8-12(20)18-11-6-5-9(7-10(11)17)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
• InChIKey: RQGLEIFYPMSWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide
• IUPAC传统名: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide
• 别名: N-[2-amino-4-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide

登记号

• MDL号: MFCD09731482
• PubChem SID: 180671224
• PubChem CID: 16086097

理论计算性质

• Acid pKa: 13.277226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35947743
• LogD (pH = 7.4): 1.3582585
• Log P: 1.8649931
• 摩尔折射率: 74.5213 cm^3
• 极化性: 26.344461 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94 - 96°C
• 疏水性(logP): 2.537

产品相关信息

• 纯度: 95%