N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide

• ChemBase编号: 95563
• 分子式: C15H12ClF6NO
• 平均质量: 371.7052992
• 单一同位素质量: 371.05116101
• SMILES: N(C(=O)CCl)C(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• Canonical SMILES: ClCC(=O)NC(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C15H12ClF6NO/c1-13(2,23-12(24)8-16)4-3-9-5-10(14(17,18)19)7-11(6-9)15(20,21)22/h5-7H,8H2,1-2H3,(H,23,24)
• InChIKey: CZDKRRBJYXFDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide
• IUPAC传统名: N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide
• 别名: N-{3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dimethylprop-2-ynyl}-2-chloroacetamide

登记号

• MDL号: MFCD01935142
• PubChem SID: 162082212
• PubChem CID: 2779992

理论计算性质

• Acid pKa: 7.2557306
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.37521
• LogD (pH = 7.4): 4.066843
• Log P: 4.3818974
• 摩尔折射率: 75.3647 cm^3
• 极化性: 27.818802 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful