Fluorine Added to Lead the Way to Future Energetic Materials: 3,5-difluoro-2,4,6-trinitroaniline

The efficient design and synthesis of energetic compounds with the highest possible energy and chemical stability has attracted enormous attention due to their high-tech applications. Here we show an energetic compound, 3,5-difluoro-2,4,6-trinitroaniline (8), the relationship between structure and properties is discussed based on the single-crystal diffraction data and several theoretical techniques. It exhibits exceptionally outstanding combination properties, high density (1.861 g cm−3 at 273 K), poor water solubility, high thermal stability (Td = 243°C), superior mechanical sensitivity (IS = 35 J, FS = 360 N), and acceptable detonation properties (VD = 8331 m s−1, P = 31.1 GPa), make it the potential candidate of insensitive high-energy material.