N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

• ChemBase编号: 230997
• 分子式: C17H12F6N2O2
• 平均质量: 390.2797992
• 单一同位素质量: 390.08029695
• SMILES: C(c1cc(NC(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F6N2O2/c18-16(19,20)10-3-1-5-12(7-10)24-14(26)9-15(27)25-13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2,(H,24,26)(H,25,27)
• InChIKey: PLYOBKOGKORFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• IUPAC传统名: N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• 别名: N,N'-Bis-(3-trifluoromethyl-phenyl)-malonamide

登记号

• CAS号: 402-21-1
• MDL号: MFCD00118897
• PubChem SID: 164286907
• PubChem CID: 478245

理论计算性质

• Acid pKa: 13.13319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2931833
• LogD (pH = 7.4): 4.293183
• Log P: 4.2931833
• 摩尔折射率: 87.4898 cm^3
• 极化性: 30.385204 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.733

产品相关信息

• 纯度: 95%