1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 308151
• 分子式: C7H11F3N2O
• 平均质量: 196.1702496
• 单一同位素质量: 196.08234764
• SMILES: C(=O)(C(F)(F)F)N1CCCNCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C7H11F3N2O/c8-7(9,10)6(13)12-4-1-2-11-3-5-12/h11H,1-5H2
• InChIKey: YYHQTRXNMLTEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone
• 别名: 1-(trifluoroacetyl)-1,4-diazepane

登记号

• CAS号: 1177329-26-8
• MDL号: MFCD11053923

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8056376
• LogD (pH = 7.4): -1.1728529
• Log P: 0.073423825
• 摩尔折射率: 40.8903 cm^3
• 极化性: 15.172103 Å^3
• 极化表面积: 32.34 Å^2