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

• ChemBase编号: 260629
• 分子式: C11H11ClF3NO
• 平均质量: 265.6593496
• 单一同位素质量: 265.04812632
• SMILES: C(c1cc(CN(C(=O)CCl)C)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11ClF3NO/c1-16(10(17)6-12)7-8-3-2-4-9(5-8)11(13,14)15/h2-5H,6-7H2,1H3
• InChIKey: ARPBDBFJPMUDER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17976959
• PubChem SID: 164316539
• PubChem CID: 50988958

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5567293
• LogD (pH = 7.4): 2.5567293
• Log P: 2.5567293
• 摩尔折射率: 59.5988 cm^3
• 极化性: 21.973381 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.462

产品相关信息

• 纯度: 95%