2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase编号: 123994
• 分子式: C10H11F3N2O2
• 平均质量: 248.2017496
• 单一同位素质量: 248.07726226
• SMILES: C(Oc1ccc(NC(=O)CNC)cc1)(F)(F)F
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2/c1-14-6-9(16)15-7-2-4-8(5-3-7)17-10(11,12)13/h2-5,14H,6H2,1H3,(H,15,16)
• InChIKey: OIRPHHWRQRBBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC传统名: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• 别名: 2-(methylamino)-N-(4-(trifluoromethoxy)phenyl)acetamide

登记号

• PubChem SID: 162218347
• PubChem CID: 2081058

理论计算性质

• Acid pKa: 13.7561655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.64218545
• LogD (pH = 7.4): 1.0363233
• Log P: 2.1505184
• 摩尔折射率: 52.1256 cm^3
• 极化性: 20.52558 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true