This research focuses on the synthesis, structural characterization, and IR spectroscopic analysis of N'-[1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]benzohydrazide, a novel hydrazide derivative containing both amide and ketone carbonyl groups. The compound was synthesized via condensation of 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione with benzohydrazide under reflux conditions in ethanol. Experimental IR spectra (KBr pellet method) were compared with theoretical frequencies calculated using the DFT (B3LYP/6-31G(d)) method with an appropriate scaling factor. The observed shifts in O–H, C=O, and CF₃ vibrational bands, particularly the broadening of the hydroxyl stretching due to hydrogen bonding, were discussed in relation to molecular structure and intramolecular interactions. The results confirm the presence of hydroxyl, carbonyl (amide and ketone), aromatic, and trifluoromethyl functional groups, demonstrating strong agreement between experimental and theoretical data.