(Z,Z)-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine | 151984-29-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (Z,Z)-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine
• 英文别名: (NZ,1Z)-N-(1-amino-2,2,2-trifluoroethylidene)-2,2,2-trifluoroethanehydrazonoyl chloride
• CAS: 151984-29-1
• 化学式: C₄H₂ClF₆N₃
• 分子量: 241.523
• InChiKey: WEDQOADCNQFVRW-ATVWYZQASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (Z,Z)-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine 反应 72.0h， 以50%的产率得到3,5-bis(trifluoromethyl)-1H-1,2,4-triazole
  参考文献：
  名称：

  含氟的不饱和氮化合物。第16部分。由2,5-二氯-1,1,1,1,6,6,6-合成3,5-双（三氟甲基）-1 H -1,2,4-三唑和一些4-取代的衍生物六氟-3,4-二氮杂六-2,4-二烯

  摘要：

  二氯嗪5已经转化为单氨基嗪CF 3 C（NHR）＝ NN ＝ CClCF 3（6）[a，R ＝ Ph（89％）； n ＝ 1。b，R ＝ H（81％）；c，R = Me（89％）；d，R ＝ CH 2 CO 2 Me（96％）；e，R ＝ CH 2 CO 2 Et（95％）]和二氨基嗪CF 3 C（NHR）＝ NN ＝ C（NHR）CF 3（4）[c，R ＝ H（96％）；e，R ＝H（96％）。d，R ＝ Me（94％）；e，R ＝ CH 2 CO 2 Me（50％）；f，R = CH 2 CO 2 Et（77％）]与氨或适当的伯氨基化合物反应；与羟胺的合成-肟CF 3 CCl = NNHC（CF 3）=生成NOH（8）（86％）。混合的二氨基嗪CF 3 C（NHR）= NN = C（NHR'）CF 3（4）[g，R = H，R'= Ph; h，R'= Me，R'= H；i，R ＝ Me，R′＝

  DOI：

  10.1016/0022-1139(94)03199-a
• 作为产物：
  描述：

  2,5-dichloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene 在 ammonium hydroxide 作用下， 以 乙醚 、 水 为溶剂， 反应 2.0h， 以81%的产率得到(Z,Z)-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine
  参考文献：
  名称：

  (Z,Z)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine, in which the amino group is conjugated with a chain double bond

  摘要：

  The asymmetric unit of the title compound, C4H2ClF6N3, contains two crystallographically independent molecules which have similar C=N-N=C configurations [torsion angles -153.8(7) and -153.6 (7)degrees]. Intermolecular hydrogen bonds between the amino H atoms and the diazine N atoms link the molecules into infinite chains along the ac diagonal [N...N 2.989(9), 3.05(1), H...N 2.22(6), 2.16(8) angstrom, N-H...N 156(7), 172(7)degrees].

  DOI：

  10.1107/s0108270193012909

文献信息

• (Z,Z)-5-Anilino-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine
  作者：M. Abdul-Ghani、B. Beagley、R. G. Pritchard、A. E. Tipping

  DOI：10.1107/s0108270194003720

  日期：1994.9.15

  The title molecule, C10H8F6N4, has been characterized crystallographically, thus establishing its isomeric form. This form has a C=N-N=C substructure with a torsion angle of 145 (1)-degrees about the N-N bond. There is an extensive hydrogen-bonding system, such that each molecule is doubly bonded to each of two neighbours, related to the first by different twofold axes.
• Unsaturated nitrogen compounds containing fluorine. Part 16. The synthesis of 3,5-bis(trifluoromethyl)-1H-1,2,4-triazole and some 4-substituted derivatives from 2,5-dichloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene
  作者：Mohamad M. Abdul-Ghani、Anthony E. Tipping

  DOI：10.1016/0022-1139(94)03199-a

  日期：1995.5

  The dichloroazine 5 has been converted into the monoaminoazines CF3C(NHR)=NN=CClCF3 (6) [a, R = Ph (89%); b, R = H (81%); c, R = Me (89%); d, R = CH2CO2Me (96%); e, R = CH2CO2Et (95%)] and the diaminoazines CF3C(NHR) = NN = C(NHR)CF3 (4) [c, R = H (96%); d, R = Me (94%); e, R = CH2CO2Me (50%); f, R = CH2CO2Et (77%)] by reaction with ammonia or the appropriate primary amino compound; with hydroxylamine

  二氯嗪5已经转化为单氨基嗪CF 3 C（NHR）＝ NN ＝ CClCF 3（6）[a，R ＝ Ph（89％）； n ＝ 1。b，R ＝ H（81％）；c，R = Me（89％）；d，R ＝ CH 2 CO 2 Me（96％）；e，R ＝ CH 2 CO 2 Et（95％）]和二氨基嗪CF 3 C（NHR）＝ NN ＝ C（NHR）CF 3（4）[c，R ＝ H（96％）；e，R ＝H（96％）。d，R ＝ Me（94％）；e，R ＝ CH 2 CO 2 Me（50％）；f，R = CH 2 CO 2 Et（77％）]与氨或适当的伯氨基化合物反应；与羟胺的合成-肟CF 3 CCl = NNHC（CF 3）=生成NOH（8）（86％）。混合的二氨基嗪CF 3 C（NHR）= NN = C（NHR'）CF 3（4）[g，R = H，R'= Ph; h，R'= Me，R'= H；i，R ＝ Me，R′＝
• (Z,Z)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine, in which the amino group is conjugated with a chain double bond
  作者：M. Abdul-Ghani、R. G. Pritchard、A. E. Tipping

  DOI：10.1107/s0108270193012909

  日期：1994.5.15

  The asymmetric unit of the title compound, C4H2ClF6N3, contains two crystallographically independent molecules which have similar C=N-N=C configurations [torsion angles -153.8(7) and -153.6 (7)degrees]. Intermolecular hydrogen bonds between the amino H atoms and the diazine N atoms link the molecules into infinite chains along the ac diagonal [N...N 2.989(9), 3.05(1), H...N 2.22(6), 2.16(8) angstrom, N-H...N 156(7), 172(7)degrees].