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

Name: 3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione
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CAS No. 1211565-07-9
Cat. No. CS-0092939
Purity≥97%
MDL No.None

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3-[[3,5-Bis(trifluoromethyl)phenyl]amino]-4-[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]-3-cyclobutene-1,2-dione|CS-0092939

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General Information

CAS No. 1211565-07-9
Cat. No. CS-0092939
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-[[(1R,2R)-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 aniline moiety and a chiral dimethylaminocyclohexyl group, delivering enhanced solubility and stability in polar solvents. The electron-deficient core enables efficient coupling reactions under mild conditions, facilitating access to complex scaffolds in medicinal chemistry.

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 trifluoromethylated aryl and chiral cyclohexylamine moieties provide orthogonal reactivity and steric control. The dimethylamino group facilitates purification and solubility, making it well-suited for high-throughput synthesis and process optimization.

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-P280-P302+P352

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Computational Chemistry Data

TPSA 61.44
LogP 4.3485
H_Acceptors 5
H_Donors 2
Rotatable_Bonds 5

Key Words

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

CAS No. 1211565-07-9

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