Probing the Inhibitory Potential of Halogenated Symmetrical Formamidine Against MAO‐A and MAO‐B: Structural Elucidation, Molecular Dynamic Simulation and DFT Computational Studies

Abstract A halogenated symmetrical formamidine, N,N′‐bis(3‐chloro‐4‐fluorophenyl)formamidine (FCF) was synthesized by the condensation reaction between triethyl orthoformate and 3‐chloro‐4‐fluoroaniline in 1:2 ratio. The compound FCF was characterized by FT‐IR, mass, NMR (1H and 13C) spectroscopic techniques and the purity was confirmed by elemental analysis. Crystal structural elucidation of FCF showed that it conformed to an E‐anti‐molecular isomer. In the crystal packing system of FCF, there exists N─H⋯N hydrogen bonding intermolecular interactions between the azomethine nitrogen (N‐azomethine) and amine hydrogen (H‐amine) atoms