2-chloro-N-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 95285
• 分子式: C16H10ClF3N2O2
• 平均质量: 354.7110096
• 单一同位素质量: 354.03828991
• SMILES: N(c1cc(ccc1Oc1ccc(cc1)C#N)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Oc1ccc(cc1)C#N)C(F)(F)F
• InChI: InChI=1S/C16H10ClF3N2O2/c17-8-15(23)22-13-7-11(16(18,19)20)3-6-14(13)24-12-4-1-10(9-21)2-5-12/h1-7H,8H2,(H,22,23)
• InChIKey: AKTCTUNBGXPGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]acetamide
• 别名: N1-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]-2-chloroacetamide

登记号

• MDL号: MFCD00106520
• PubChem SID: 162081935
• PubChem CID: 2779503

理论计算性质

• Acid pKa: 11.765887
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9825315
• LogD (pH = 7.4): 3.9825141
• Log P: 3.9825318
• 摩尔折射率: 83.6103 cm^3
• 极化性: 30.404522 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true