2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

• ChemBase编号: 253985
• 分子式: C12H9ClF3NO
• 平均质量: 275.6541696
• 单一同位素质量: 275.03247625
• SMILES: C(c1cc(C#CCNC(=O)CCl)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCC#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3NO/c13-8-11(18)17-6-2-4-9-3-1-5-10(7-9)12(14,15)16/h1,3,5,7H,6,8H2,(H,17,18)
• InChIKey: HNYXPQOLWIRGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
• 别名: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

登记号

• MDL号: MFCD19982322
• PubChem SID: 164309895
• PubChem CID: 54592437

理论计算性质

• Acid pKa: 8.727678
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8066695
• LogD (pH = 7.4): 2.7892632
• Log P: 2.8068972
• 摩尔折射率: 60.334 cm^3
• 极化性: 22.710573 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80 - 82°C
• 疏水性(logP): 2.136

产品相关信息

• 纯度: 95%