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4-(Trifluoromethyl)pyrimidine-2-carbonitrile

  • CAS No. 1206459-86-0

  • Cat. No. CS-0102093
  • Molecule weight173.10
  • Purity≥97%
  • MDL No.MFCD26386355

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

4-(Trifluoromethyl)pyrimidine-2-carbonitrile|CS-0102093

Structure of 1206459-86-0

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General Information

  • CAS No. 1206459-86-0
  • Cat. No. CS-0102093
  • Purity ≥97%
  • MDL No. MFCD26386355
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₂F₃N₃
  • Molecular Weight 173.10
  • Synonym(s) 4-trifluoromethyl-pyrimidine-2-carbonitrile
  • SMILES N#CC1=NC=CC(C(F)(F)F)=N1

Description

4-(Trifluoromethyl)pyrimidine-2-carbonitrile features a trifluoromethyl group and a nitrile moiety positioned ortho to each other on the pyrimidine ring, creating a highly electron-deficient heterocyclic scaffold. This configuration enhances its utility in coupling reactions and as a building block for bioactive molecules. The compound exhibits stability under standard bench conditions and compatibility with diverse synthetic transformations.

Application

4-(Trifluoromethyl)pyrimidine-2-carbonitrile serves as a versatile building block in medicinal chemistry, enabling efficient construction of heterocyclic scaffolds via cross-coupling and nucleophilic substitution reactions. Its dual electron-withdrawing groups—trifluoromethyl and nitrile—enhance reactivity while maintaining bench stability, facilitating functionalization at multiple sites. The molecule exhibits excellent compatibility with standard synthetic protocols, offering high yields and straightforward purification, making it ideal for rapid lead optimization and API intermediate synthesis.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   49.57
  • LogP   1.36708
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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