CAS 898750-22-6

2-[3-(3-Chloro-5-fluorophenyl)-1-oxopropyl]benzonitrile

Description:

2-[3-(3-Chloro-5-fluorophenyl)-1-oxopropyl]benzonitrile, with the CAS number 898750-22-6, is a synthetic organic compound characterized by its complex molecular structure. It features a benzonitrile moiety, which is a benzene ring substituted with a nitrile group, and a propanoyl side chain that includes a chloro and fluorine substituent on the aromatic ring. This compound is typically classified as an intermediate in pharmaceutical synthesis or as a potential active pharmaceutical ingredient (API) due to its unique functional groups that may exhibit biological activity. The presence of halogen atoms, such as chlorine and fluorine, often enhances the lipophilicity and metabolic stability of the compound, making it of interest in medicinal chemistry. Additionally, the compound's properties, such as solubility, melting point, and reactivity, would depend on its specific molecular interactions and the environment in which it is used. Overall, this compound exemplifies the complexity and diversity of synthetic organic chemistry, particularly in the context of drug development.

Formula: C₁₆H₁₁ClFNO

InChI: InChI=1S/C16H11ClFNO/c17-13-7-11(8-14(18)9-13)5-6-16(20)15-4-2-1-3-12(15)10-19/h1-4,7-9H,5-6H2

InChI key: InChIKey=PEJQHOXINKWNTG-UHFFFAOYSA-N

SMILES: C(CCC1=CC(Cl)=CC(F)=C1)(=O)C2=C(C#N)C=CC=C2

Synonyms:

• 2-[3-(3-Chloro-5-fluorophenyl)-1-oxopropyl]benzonitrile
• Benzonitrile, 2-[3-(3-chloro-5-fluorophenyl)-1-oxopropyl]-