2,2,2-trifluoroethyl N-[6-(diethylamino)pyridin-3-yl]carbamate

• ChemBase编号: 264741
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: C(COC(=O)Nc1cnc(N(CC)CC)cc1)(F)(F)F
• Canonical SMILES: CCN(c1ccc(cn1)NC(=O)OCC(F)(F)F)CC
• InChI: InChI=1S/C12H16F3N3O2/c1-3-18(4-2)10-6-5-9(7-16-10)17-11(19)20-8-12(13,14)15/h5-7H,3-4,8H2,1-2H3,(H,17,19)
• InChIKey: AJELHUYWTNVSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[6-(diethylamino)pyridin-3-yl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[6-(diethylamino)pyridin-3-yl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[6-(diethylamino)pyridin-3-yl]carbamate

登记号

• MDL号: MFCD14705627
• PubChem SID: 164320651
• PubChem CID: 47002275

理论计算性质

• Acid pKa: 12.854227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7311304
• LogD (pH = 7.4): 2.9793792
• Log P: 2.9837885
• 摩尔折射率: 70.0771 cm^3
• 极化性: 24.793318 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.354

产品相关信息

• 纯度: 95%