2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate

• ChemBase编号: 264757
• 分子式: C15H18F4N2O3
• 平均质量: 350.3086328
• 单一同位素质量: 350.12535533
• SMILES: N1(c2c(cc(NC(=O)OCC(F)(F)F)cc2)F)CC(OC(C1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)N1CC(C)OC(C1)C)OCC(F)(F)F
• InChI: InChI=1S/C15H18F4N2O3/c1-9-6-21(7-10(2)24-9)13-4-3-11(5-12(13)16)20-14(22)23-8-15(17,18)19/h3-5,9-10H,6-8H2,1-2H3,(H,20,22)
• InChIKey: WZBWMFIICCROCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate

登记号

• MDL号: MFCD13604719
• PubChem SID: 164320667
• PubChem CID: 45917873

理论计算性质

• Acid pKa: 13.309162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.650739
• LogD (pH = 7.4): 3.6507385
• Log P: 3.650739
• 摩尔折射率: 80.5518 cm^3
• 极化性: 29.137255 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 130 - 132°C
• 疏水性(logP): 3.302

产品相关信息

• 纯度: 95%