2-chloro-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 260679
• 分子式: C10H8ClF4NO
• 平均质量: 269.6232328
• 单一同位素质量: 269.02305444
• SMILES: C(c1c(CNC(=O)CCl)ccc(c1)F)(F)(F)F
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C10H8ClF4NO/c11-4-9(17)16-5-6-1-2-7(12)3-8(6)10(13,14)15/h1-3H,4-5H2,(H,16,17)
• InChIKey: HRGWDZDMRIGQLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18785437
• PubChem SID: 164316589
• PubChem CID: 52908115

理论计算性质

• Acid pKa: 10.384415
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.47575
• LogD (pH = 7.4): 2.4753566
• Log P: 2.475755
• 摩尔折射率: 54.9185 cm^3
• 极化性: 20.077393 Å^3
• 极化表面积: 29.1 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

• 熔点: 95 - 97°C
• 疏水性(logP): 2.589

产品相关信息

• 纯度: 95%