2-[Ditert-butyl-(fluoroamino)silyl]-2-methylpropane | 479191-52-1

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: 2-[Ditert-butyl-(fluoroamino)silyl]-2-methylpropane
• CAS: 479191-52-1
• 化学式: C₁₂H₂₈FNSi
• 分子量: 233.445
• InChiKey: HMDGDRTYQVESNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.81
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-[Ditert-butyl-(fluoroamino)silyl]-2-methylpropane 在 Selectfluor 作用下， 以 乙腈 为溶剂， 以60%的产率得到N,N-difluorotris(t-butyl)silylamine
  参考文献：
  名称：

  N,N-Difluorotris(tert-butyl)silylamineThe First Organosilyl Difluoroamine. Synthesis and Computational Studies

  摘要：

  The synthesis and characterization of the first stable trialkyl(difluoroamino)silane, R3SiNF2, as well as of R3SiNHF and R3SiN(CH3)F in moderate yields are reported. The (difluoroamino)silane has promise as a new synthon for the introduction of the -NF2 group into a variety of electrophilic inorganic and organic substrates. Activation barriers and relative energies were calculated for the unimolecular decompositions of Me3SiCF3 and t-Bu3SiNF2 using density functional theory (B3LYP/ 6-31G*). The calculated activation energies confirm the long-assumed kinetic stability of Me3SiCF3.

  DOI：

  10.1021/jo026201y
• 作为产物：
  描述：

  tris(tert-butyl)silylamine lithium salt 在 Selectfluor 作用下， 以 乙醚 、 乙腈 为溶剂， 以50%的产率得到2-[Ditert-butyl-(fluoroamino)silyl]-2-methylpropane
  参考文献：
  名称：

  N,N-Difluorotris(tert-butyl)silylamineThe First Organosilyl Difluoroamine. Synthesis and Computational Studies

  摘要：

  The synthesis and characterization of the first stable trialkyl(difluoroamino)silane, R3SiNF2, as well as of R3SiNHF and R3SiN(CH3)F in moderate yields are reported. The (difluoroamino)silane has promise as a new synthon for the introduction of the -NF2 group into a variety of electrophilic inorganic and organic substrates. Activation barriers and relative energies were calculated for the unimolecular decompositions of Me3SiCF3 and t-Bu3SiNF2 using density functional theory (B3LYP/ 6-31G*). The calculated activation energies confirm the long-assumed kinetic stability of Me3SiCF3.

  DOI：

  10.1021/jo026201y