2-chloro-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}acetamide

• ChemBase编号: 95199
• 分子式: C15H11ClF3NO3
• 平均质量: 345.7009496
• 单一同位素质量: 345.03795556
• SMILES: N(c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO3/c16-9-14(21)20-10-1-3-11(4-2-10)22-12-5-7-13(8-6-12)23-15(17,18)19/h1-8H,9H2,(H,20,21)
• InChIKey: DCLONELCOISYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}acetamide
• 别名: N-{4-[4-(Trifluoromethoxy)phenoxy]phenyl}-2-chloroacetamide

登记号

• MDL号: MFCD00277587
• PubChem SID: 162081849
• PubChem CID: 2779384

理论计算性质

• Acid pKa: 13.833695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.679699
• LogD (pH = 7.4): 4.6796985
• Log P: 4.679699
• 摩尔折射率: 74.9853 cm^3
• 极化性: 29.306995 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true