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CS-W001157 4
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(1r,4r)-4-Fluorophenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate

  • CAS No. 81701-13-5

  • Cat. No. CS-0059979
  • Purity≥98%
  • MDL No.None

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

(1r,4r)-4-Fluorophenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate|CS-0059979

Structure of 81701-13-5

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General Information

  • CAS No. 81701-13-5
  • Cat. No. CS-0059979
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₂H₃₁FO₂
  • Molecular Weight 346.48
  • Synonym(s) trans,trans-4'-Propyl[1,1'-bicyclohexyl]-4-carboxylic Acid 4-Fluorophenyl Ester
  • SMILES C=1C(=CC=C(OC(=O)[C@H]2CC[C@@H](CC2)C3CC[C@@H](CC3)CCC)C1)F

Description

This (trans,trans)-4-Fluorophenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate features a rigid, sterically hindered bi-cyclohexane scaffold paired with a fluorinated phenyl group and a propyl-substituted carboxylate. The configuration enhances conformational stability and solubility in organic media, enabling reliable use in asymmetric synthesis and ligand development.

Application

(trans,trans)-4-Fluorophenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate serves as a robust chiral building block for the synthesis of complex pharmaceutical scaffolds. Its rigid bi-cyclohexyl framework provides excellent stereochemical stability, while the fluorophenyl and propyl ester functionalities enable diverse downstream transformations. The compound exhibits high bench stability, facilitates efficient purification, and functions effectively in standard coupling and functional group interconversion protocols common in medicinal chemistry 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   26.3
  • LogP   6.144
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   5

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