2-chloro-N-{2-[4-(trifluoromethyl)phenoxy]ethyl}acetamide

• ChemBase编号: 260697
• 分子式: C11H11ClF3NO2
• 平均质量: 281.6587496
• 单一同位素质量: 281.04304094
• SMILES: C(c1ccc(cc1)OCCNC(=O)CCl)(F)(F)F
• Canonical SMILES: ClCC(=O)NCCOc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c12-7-10(17)16-5-6-18-9-3-1-8(2-4-9)11(13,14)15/h1-4H,5-7H2,(H,16,17)
• InChIKey: IBFBWTZROQUROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[4-(trifluoromethyl)phenoxy]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[4-(trifluoromethyl)phenoxy]ethyl}acetamide
• 别名: 2-chloro-N-{2-[4-(trifluoromethyl)phenoxy]ethyl}acetamide

登记号

• MDL号: MFCD17976964
• PubChem SID: 164316607
• PubChem CID: 50989361

理论计算性质

• Acid pKa: 11.201673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2526288
• LogD (pH = 7.4): 2.252569
• Log P: 2.2526295
• 摩尔折射率: 60.6417 cm^3
• 极化性: 22.747011 Å^3
• 极化表面积: 38.33 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): 2.893

产品相关信息

• 纯度: 95%