N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide

• ChemBase编号: 96040
• 分子式: C11H8BrF6NO
• 平均质量: 364.0817392
• 单一同位素质量: 362.9693452
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8BrF6NO/c12-2-1-9(20)19-8-4-6(10(13,14)15)3-7(5-8)11(16,17)18/h3-5H,1-2H2,(H,19,20)
• InChIKey: JJWRZHWMAVBMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide
• 别名: N1-[3,5-di(trifluoromethyl)phenyl]-3-bromopropanamide

登记号

• MDL号: MFCD00124373
• PubChem SID: 162082689
• PubChem CID: 2780880

理论计算性质

• Acid pKa: 13.674398
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9265049
• LogD (pH = 7.4): 3.9265049
• Log P: 3.9265049
• 摩尔折射率: 65.3045 cm^3
• 极化性: 22.973984 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