The present work deals with the theoretical study of 3-fluro-4-morpholinoaniline (FMA). The molecule FMA is analyzed for drug likeliness with Swiss ADME program. The theoretical calculations are computed with Gaussian 09 program which employs Density Functional Theory (DFT). The method used in DFT calculations is B3LYP with 6-311++G(d,p) and cc-pVDZ basis sets. The optimized structure of the molecule is obtained and the bond length and bond angle of the FMA molecule are calculated by DFT. The thermodynamic functions (Specific heat, Entropy and Enthalpy) are calculated for temperatures ranging from 100 to 1000 Kelvin. The Natural Bond Orbital (NBO) analysis is done to check the hybridization and covalent effects. The first and second–order hyperpolarizability which are non-linear optical (NLO) properties of the molecule are calculated by DFT at both basis sets. The chemical reactivity and site selectivity of the molecule is studied by Fukui analysis.