2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide

• ChemBase编号: 95377
• 分子式: C16H11BrClF4NO2
• 平均质量: 440.6146528
• 单一同位素质量: 438.95978116
• SMILES: N(c1c(cc(cc1)Oc1cc(ccc1Cl)C(F)(F)F)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(cc1F)Oc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H11BrClF4NO2/c1-8(17)15(24)23-13-5-3-10(7-12(13)19)25-14-6-9(16(20,21)22)2-4-11(14)18/h2-8H,1H3,(H,23,24)
• InChIKey: OUHVWJARTAQYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide
• IUPAC传统名: 2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide
• 别名: N1-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2-bromopropanamide

登记号

• MDL号: MFCD00107760
• PubChem SID: 162082026
• PubChem CID: 2779668

理论计算性质

• Log P: 5.627442
• 摩尔折射率: 90.3873 cm^3
• 极化性: 33.23821 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 11.742216
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.6274414
• LogD (pH = 7.4): 5.627423