3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide

• ChemBase编号: 95198
• 分子式: C16H13BrF3NO3
• 平均质量: 404.1785296
• 单一同位素质量: 403.00308994
• SMILES: N(c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H13BrF3NO3/c17-10-9-15(22)21-11-1-3-12(4-2-11)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H,21,22)
• InChIKey: UNOGYAIWFCQAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide
• IUPAC传统名: 3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide
• 别名: N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}-3-bromopropanamide

登记号

• MDL号: MFCD00277586
• PubChem SID: 162081848
• PubChem CID: 2779382

理论计算性质

• Acid pKa: 14.583369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1022067
• LogD (pH = 7.4): 5.1022067
• Log P: 5.1022067
• 摩尔折射率: 82.6682 cm^3
• 极化性: 32.124813 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false