2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide

• ChemBase编号: 96423
• 分子式: C13H9ClF3NOS
• 平均质量: 319.7298696
• 单一同位素质量: 319.00454725
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NOS/c14-6-10(19)18-9-7-20-12(13(15,16)17)11(9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)
• InChIKey: CDQKTDKDLUNZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide
• 别名: N1-[4-Phenyl-5-(trifluoromethyl)-3-thienyl]-2-chloroacetamide

登记号

• MDL号: MFCD00113878
• PubChem SID: 162083072
• PubChem CID: 2781479

理论计算性质

• Acid pKa: 11.928053
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.186255
• LogD (pH = 7.4): 4.186243
• Log P: 4.186255
• 摩尔折射率: 73.674 cm^3
• 极化性: 27.782562 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true