2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 251583
• 分子式: C13H14ClF3N2O
• 平均质量: 306.7112696
• 单一同位素质量: 306.07467542
• SMILES: c1(c(N2CCCC2)ccc(C(F)(F)F)c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O/c14-8-12(20)18-10-7-9(13(15,16)17)3-4-11(10)19-5-1-2-6-19/h3-4,7H,1-2,5-6,8H2,(H,18,20)
• InChIKey: KZVYGCDAJGPKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• 别名: 2-chloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD08261047
• PubChem SID: 164307493
• PubChem CID: 9533915

理论计算性质

• Acid pKa: 12.9394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.137519
• LogD (pH = 7.4): 3.1399574
• Log P: 3.1399899
• 摩尔折射率: 73.6175 cm^3
• 极化性: 26.054197 Å^3
• 极化表面积: 32.34 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: 271 - 272°C
• 疏水性(logP): 3.996

产品相关信息

• 纯度: 95%