butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase编号: 96257
• 分子式: C13H15F6NO2
• 平均质量: 331.2541192
• 单一同位素质量: 331.10069805
• SMILES: N1(C(C2C=CC1C2)(C(F)(F)F)C(F)(F)F)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)N1C2C=CC(C1(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: AQWJVHQBSHBIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC传统名: butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• 别名: butyl 3,3-di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

登记号

• MDL号: MFCD09259021
• PubChem SID: 162082906
• PubChem CID: 2781218

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8495412
• LogD (pH = 7.4): 3.8495412
• Log P: 3.8495412
• 摩尔折射率: 65.7313 cm^3
• 极化性: 24.038445 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true