2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 279728
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: c1(c(cc(cc1C)C=O)C)OCC(=O)NCC(F)(F)F
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-8-3-10(5-18)4-9(2)12(8)20-6-11(19)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,19)
• InChIKey: WSTMNEFAIDIRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(4-formyl-2,6-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide

登记号

• MDL号: MFCD08444831
• PubChem SID: 164335638
• PubChem CID: 16228267

理论计算性质

• Acid pKa: 9.317907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.404674
• LogD (pH = 7.4): 2.4001155
• Log P: 2.4047327
• 摩尔折射率: 67.4412 cm^3
• 极化性: 24.44654 Å^3
• 极化表面积: 55.4 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

• 疏水性(logP): 2.331

产品相关信息

• 纯度: 95%