N-{bis[3,5-bis(trifluoromethyl)phenyl]methyl}-3-bromobutanamide

• ChemBase编号: 95591
• 分子式: C21H14BrF12NO
• 平均质量: 604.2267984
• 单一同位素质量: 603.00671471
• SMILES: N(C(=O)CC(Br)C)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(CC(=O)NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Br
• InChI: InChI=1S/C21H14BrF12NO/c1-9(22)2-16(36)35-17(10-3-12(18(23,24)25)7-13(4-10)19(26,27)28)11-5-14(20(29,30)31)8-15(6-11)21(32,33)34/h3-9,17H,2H2,1H3,(H,35,36)
• InChIKey: XGNJPEGIXLDMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00663138
• PubChem SID: 162082240
• PubChem CID: 2780048

理论计算性质

• Acid pKa: 7.0042157
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.5780773
• LogD (pH = 7.4): 7.155852
• Log P: 7.589922
• 摩尔折射率: 109.0077 cm^3
• 极化性: 38.977283 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false