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CS-W001157 4
Total: USD 88.00

3-Amino-5-(trifluoromethyl)benzonitrile

  • CAS No. 49674-28-4

  • Cat. No. CS-W006032
  • Purity≥96%
  • MDL No.None

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

3-Amino-5-(trifluoromethyl)benzonitrile|CS-W006032

Structure of 49674-28-4

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General Information

  • CAS No. 49674-28-4
  • Cat. No. CS-W006032
  • Purity ≥96%
  • MDL No. None
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅F₃N₂
  • Molecular Weight 186.13
  • Synonym(s) 3-Amino-5-cyanobenzotrifluoride, 5-Cyano-alpha,alpha,alpha-trifluoro-m-toluidine
  • SMILES N#CC1=CC(C(F)(F)F)=CC(N)=C1

Description

3-Amino-5-(trifluoromethyl)benzonitrile features a trifluoromethyl group that enhances electron-withdrawing character and metabolic stability, while the para-amino functionality enables facile coupling in synthetic routes. This aromatic scaffold integrates readily into pharmaceutical intermediates and functional materials under standard conditions.

Application

3-Amino-5-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of heterocyclic scaffolds via cyclization reactions. Its amino and nitrile groups exhibit complementary reactivity, facilitating diverse functionalizations under mild conditions. The trifluoromethyl group imparts enhanced metabolic stability and lipophilicity, making it valuable for optimizing drug-like properties. Bench-stable and readily purified by recrystallization, it functions effectively in standard coupling and condensation protocols.

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   49.81
  • LogP   2.15928
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   0

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