tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate

• ChemBase编号: 95218
• 分子式: C11H17F3N2O3
• 平均质量: 282.2594896
• 单一同位素质量: 282.11912707
• SMILES: O(C(=O)NCCN/C=C/C(=O)C(F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCN/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h4-5,15H,6-7H2,1-3H3,(H,16,18)
• InChIKey: ZIHAONQXHBMXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate
• IUPAC传统名: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate
• 别名: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]ethyl}carbamate

登记号

• MDL号: MFCD00728723
• PubChem SID: 162081868
• PubChem CID: 5709087

理论计算性质

• Acid pKa: 13.335236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8936291
• LogD (pH = 7.4): 1.8949842
• Log P: 1.895002
• 摩尔折射率: 63.0853 cm^3
• 极化性: 23.396616 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true