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CS-W001157 4
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3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione

  • CAS No. 1263205-96-4

  • Cat. No. CS-0093055
  • Purity≥97%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione|CS-0093055

Structure of 1263205-96-4

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General Information

  • CAS No. 1263205-96-4
  • Cat. No. CS-0093055
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C, protect from light, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₀H₂₁F₆N₃O₂
  • Molecular Weight 449.39
  • Synonym(s) 3-[[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO]-4-[[(1S,2S)-2-(DIMETHYLAMINO)CYCLOHEXYL]AMINO]--CYCLOBUTENE-1,2-DIONE
  • SMILES O=C1C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C(N[C@@H]3[C@@H](N(C)C)CCCC3)C1=O

Description

This cyclobutenedione features a trifluoromethyl-substituted aryl amine and a chiral dimethylaminocyclohexyl moiety, enabling precise tuning of electronic and steric properties. The scaffold integrates robust stability with enhanced solubility in organic media, facilitating use in synthetic intermediates for pharmaceutical development under standard conditions.

Application

This compound serves as a versatile building block for medicinal chemistry, enabling the construction of complex heterocyclic scaffolds via Diels-Alder and nucleophilic addition reactions. Its functionalized cyclobutenedione core exhibits enhanced stability and compatibility with diverse reaction conditions, while the trifluoromethyl-substituted aryl and chiral cyclohexylamine moieties provide orthogonal reactivity and structural diversity. The dimethylamino group facilitates purification and derivatization, making it well-suited for high-throughput synthesis workflows.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   61.44
  • LogP   4.3485
  • H_Acceptors   5
  • H_Donors   2
  • Rotatable_Bonds   5

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