(4-Methylbenzyl)-(2,2,2-trifluorethyl)-ether | 79644-39-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4-Methylbenzyl)-(2,2,2-trifluorethyl)-ether
• 英文别名: p-Methylbenzyl-2.2.2-trifluoraethylaether；(4-Methylbenzyl)(2,2,2-trifluoroethyl) ether；1-methyl-4-(2,2,2-trifluoroethoxymethyl)benzene
• CAS: 79644-39-6
• 化学式: C₁₀H₁₁F₃O
• 分子量: 204.192
• InChiKey: HKNZTQGPFZPUOI-UHFFFAOYSA-N

物化性质

• 沸点：
  206.0±35.0 °C(Predicted)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,2,2-三氟乙醇 、 4-甲基氯苄 在 sodium carbonate 作用下， 反应 18.0h， 生成 (4-Methylbenzyl)-(2,2,2-trifluorethyl)-ether
  参考文献：
  名称：

  Solvent system ethanol-2,2,2-trifluoroethanol as a medium for solvolytic displacement

  摘要：

  DOI：

  10.1021/ja00802a022

文献信息

• PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS
  申请人：Hadida Ruah Sara Sabina

  公开号：US20120196869A1

  公开（公告）日：2012-08-02

  The invention relates to pyrrolopyrazine-spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  这项发明涉及对离子通道具有抑制作用的吡咯吡嘧啶-螺环哌啶酰胺化合物。该发明还提供了包括该发明化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病的方法。
• [EN] PYRAN-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS<br/>[FR] AMIDES DE PIPÉRIDINE SPIROCYCLIQUES PYRANES UTILISÉS EN TANT QUE MODULATEURS DE CANAUX IONIQUES
  申请人：VERTEX PHARMA

  公开号：WO2013109521A1

  公开（公告）日：2013-07-25

  The invention relates to pyran spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  本发明涉及用作离子通道抑制剂的吡喃螺环哌啶酰胺化合物。本发明还提供了包含本发明化合物的药用可接受组合物，以及使用这些组合物治疗各种疾病的方法。
• Solvolysis of substituted benzyl azoxyarenesulfonates:The IUPAC name for benzyl azoxyarenesulfonate is N-benzyl-N′-arylsulfonyloxydiazene N-oxide. characterisation of the transition state and the selectivity of benzylic intermediates in 50% aqueous 2,2,2-trifluoroethanolElectronic supplementary information (ESI) available: synthesis and analytical data of azoxyarenesulfonates. See http://www.rsc.org/suppdata/p2/b1/b106887n
  作者：Isobel M. Gordon、Howard Maskill

  DOI：10.1039/b106887n

  日期：2001.11.1

  Thirteen substituted benzyl azoxyarenesulfonates have been prepared and rate constants for solvolysis of twelve have been measured in 50% (v/v) aqueous 2,2,2-trifluoroethanol over a range of temperatures from which activation parameters and rate constants at 25 °C have been determined. A six-point Hammett correlation for substituents in the benzylic electrofuge, with azoxytoluene-p-sulfonate as the common nucleofuge, gives ρ(σ+) = −3.27. With 4-methylbenzyl as a common electrofuge, four substituents in the azoxybenzenesulfonate nucleofuge give ρ(σ) = 1.07. Comparison with model reactions indicates a synchronous concerted rate-limiting fragmentation for these substrates. With the less reactive 3-chlorobenzyl as electrofuge, ρ for substituents in the nucleofuge is only ca. 0.7 which indicates a lower degree of charge development in the arenesulfonate in the transition state for these reactions. Product analyses have been carried out for compounds of high, intermediate, and low reactivity. These indicate a reactivity–selectivity relationship for capture of the substituted benzylic electrophiles by water and 2,2,2-trifluoroethanol. Substituted benzaldehydes are formed from the less reactive substrates, indicating trapping of the first-formed benzylic carbenium ion by nitrous oxide and subsequent elimination of nitrogen and a proton; but yields are low and decrease as the substituted benzyl cation becomes increasingly stable.

  我们制备了 13 种取代的苄基偶氮苯磺酸盐，并测量了其中 12 种在 50% (v/v) 2,2,2- 三氟乙醇水溶液中一定温度范围内的溶解速率常数，据此确定了 25 °C 时的活化参数和速率常数。以偶氮甲苯对磺酸盐为普通核苷酸，苄基电泳中取代基的六点哈米特相关性得出 ρ(σ+) =-3.27。以 4-甲基苄基作为普通电解质，偶氮苯磺酸酯核苷酸中的四个取代基给出了 ρ(σ) = 1.07。与模型反应的比较表明，这些底物发生了同步的协同限速破碎。用反应性较低的 3-氯苄基作为电助剂时，核助剂中取代基的 ρ 仅为 0.7 左右，这表明在这些反应的过渡态中，异壬磺酸盐的电荷发展程度较低。针对高、中、低反应活性的化合物进行了产物分析。这些分析表明，水和 2,2,2-三氟乙醇捕获取代的苄基亲电体存在反应活性-选择性关系。从反应性较低的底物中生成了取代的苯甲醛，这表明氧化亚氮捕获了第一种生成的苄基羰离子，随后消除了氮和一个质子；但是产量很低，而且随着取代的苄基阳离子变得越来越稳定，产量也在降低。
• Experimental evidence for a phenyl cation intermediate in the solvolysis reactions of dienynyl trifluoromethanesulphonates
  作者：Michael Hanack、Walter Holweger

  DOI：10.1039/c39810000713

  日期：——

  The synthesis, separation, and solvolysis of the stereoisomeric dienynyl trifluoromethanesulphonates (1) are described, whereby the E-isomers, in contrast with the Z-isomers, rearrange to a remarkable extent to form the phenyl ethers (5)via the phenyl cations (2).

  描述了立体异构体二烯丙基三氟甲烷磺酸酯（1）的合成，分离和溶剂分解，其中与Z异构体相比，E异构体与Z异构体形成显着程度的重排以通过苯基阳离子（5）形成苯基醚（5）。2）。
• SULFONYL-SUBSTITUTED BICYCLIC COMPOUNDS AS MODULATORS OF PPAR
  申请人：Noble Stewart A.

  公开号：US20090227599A1

  公开（公告）日：2009-09-10

  Compounds as modulators of peroxisome proliferator activated receptors, pharmaceutical compositions comprising the same, and methods of treating disease using the same are disclosed.

  本发明揭示了化合物作为过氧化物酶体增殖物活化受体的调节剂，以及包含该化合物的制药组合物和使用该化合物治疗疾病的方法。