diethyl [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]phosphonate

• ChemBase编号: 96255
• 分子式: C12H16F6NO3P
• 平均质量: 367.2245202
• 单一同位素质量: 367.07719933
• SMILES: N1(C(C2C=CC1C2)(C(F)(F)F)C(F)(F)F)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(N1C2C=CC(C1(C(F)(F)F)C(F)(F)F)C2)OCC
• InChI: InChI=1S/C12H16F6NO3P/c1-3-21-23(20,22-4-2)19-9-6-5-8(7-9)10(19,11(13,14)15)12(16,17)18/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: LBUYBQYTEIQEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]phosphonate
• IUPAC传统名: diethyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-ylphosphonate
• 别名: diethyl [3,3-di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]phosphonate

登记号

• MDL号: MFCD09259019
• PubChem SID: 162082904
• PubChem CID: 2781215

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8111968
• LogD (pH = 7.4): 2.8111968
• Log P: 2.8111968
• 摩尔折射率: 70.4173 cm^3
• 极化性: 26.27128 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true