2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate

• ChemBase编号: 98237
• 分子式: C10H11F6NO4
• 平均质量: 323.1890592
• 单一同位素质量: 323.05922716
• SMILES: O(C(=O)C(=C)C)CCNC(=O)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C10H11F6NO4/c1-5(2)6(18)20-4-3-17-8(19)21-7(9(11,12)13)10(14,15)16/h7H,1,3-4H2,2H3,(H,17,19)
• InChIKey: OPAIYWVSKJDTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate
• IUPAC传统名: 2-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)ethyl 2-methylprop-2-enoate
• 别名: 1,1,1,3,3,3-Hexafluoroisopropylurethane-N-ethylmethacrylate

登记号

• MDL号: MFCD01310241
• PubChem SID: 162084689
• PubChem CID: 2775013

理论计算性质

• Acid pKa: 9.083605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9187384
• LogD (pH = 7.4): 2.9109569
• Log P: 2.9188387
• 摩尔折射率: 56.0052 cm^3
• 极化性: 21.175627 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Flammable/Keep Cold