1,1-dimethyl-2,2-bis(trifluoromethyl)-3,4-bis(isopropylimino)-1-azonia-2-borata-cyclobutane | 172166-97-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,1-dimethyl-2,2-bis(trifluoromethyl)-3,4-bis(isopropylimino)-1-azonia-2-borata-cyclobutane
• CAS: 172166-97-1
• 化学式: C₁₂H₂₀BF₆N₃
• 分子量: 331.112
• InChiKey: LCRXXCKLFFCRBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.42
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  24.72
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  异氰化异丙酯 、 dimethylaminobis(trifluoromethyl)borane 以 正戊烷 为溶剂， 生成 1,1-dimethyl-2,2-bis(trifluoromethyl)-3,4-bis(isopropylimino)-1-azonia-2-borata-cyclobutane 、 1-isopropyl-2,2,4,4-tetrakis(trifluoromethyl)-3,3-dimethyl-5-(2,5-dimethyl-2,4-diazahex-3-en-3-yl)-1,3-diazonia-2,4-diborata-cyclopent-1-ene
  参考文献：
  名称：

  Novel heterocycles from alkylamino-bis(trifluoromethyl) borane, (CF3)2BNR2, and isocyanides. Crystal and molecular structure of (NC)(CF3)2B · NHMe2,

  摘要：

  Dialkylamino-bis(trifluoromethyl)boranes, (CF3)(2)BNR(2)(1) [R(1) = Me (A), Et (B)] react at -20 degrees C with (t)BuNC to form the respective adducts ((t)BuNC)(CF3)(2)BNR(2)(1)[R(1) = Me (I), Et (II)]. At 20 degrees C these eliminate isobutylene to yield the amine boranes (NC)(CF3)(2)B . NHR(2)(1) [R(1) = Me (III), Et (IV)]. (PrNC)-Pr-1 combines with A in a 2:1 ratio to yield the four-membered heterocycle (CF3)(2)B-NMe(2)-C(=(NPr)-Pr-i)-C(=(NPr)-Pr-i) (V) and in a 2:2 ratio to form (CF3)(2)B-NMe(2)-B(CF3)(2)-NR=C-C(NMe(2))-NR [R=Pr-i (VI)]. Heterocycles corresponding to VI with R = (n)Bu (VII), Et (VIII) and Me (IX) were obtained by the respective reactions of (n)BuNC, EtNC and MeNC with A. The reaction of PhCH(2)NC with A leads to the formation of the heterobicyclo-octane (CF3)(2)B-NMe(2)-B(CF3)(2)-CH-C(=NMe(2))-N(CH(2)Ph)-CH(Ph)-N (X). The novel boron compounds have been characterized by multinuclear NMR, IR and mass spectra. The structures of III, VIII and X have been investigated by single-crystal X-ray diffraction.

  DOI：

  10.1016/0022-328x(95)05700-y