3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 96041
• 分子式: C10H8BrClF3NO
• 平均质量: 330.5288296
• 单一同位素质量: 328.94298822
• SMILES: N(c1cc(ccc1Cl)C(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H8BrClF3NO/c11-4-3-9(17)16-8-5-6(10(13,14)15)1-2-7(8)12/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: OASPNOKQXOSUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
• 别名: N1-[2-chloro-5-(trifluoromethyl)phenyl]-3-bromopropanamide

登记号

• MDL号: MFCD00096107
• PubChem SID: 162082690
• PubChem CID: 2780883

理论计算性质

• Acid pKa: 12.570792
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6527011
• LogD (pH = 7.4): 3.6526983
• Log P: 3.6527011
• 摩尔折射率: 64.1356 cm^3
• 极化性: 23.274952 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