Molecular design and virtual screening of 3,5-dichloro-2,6-difluoro-N-(2',3',4',5',6'-pentachlorophenyl)aniline.

De Novo Design and In Silico ADME Profiling of a Halogenated Diphenylamine Scaffold as a Potential Kv7 Potassium Channel Modulator DESCRIPTION: This record deposits the molecular structure of a novel densely halogenated diphenylamine derivative designed for central nervous system (CNS) applications. Structure identifies - SMILES: FC1=C(F)C(NC2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)=CC(Cl)=C1 - IUPAC Name: 3,5-dichloro-2,6-difluoro-N-(2',3',4',5',6'-pentachlorophenyl)aniline - Molecular Formula: C12H3Cl5F3N Predictive Pharmacokinetic & ADME Profile (SwissADME / In Silico): - Gastrointestinal (GI) Absorption: High (indicating excellent oral bioavailability potential). - Blood-Brain Barrier (BBB) Permeability: Yes - Lipophilicity (Log P): ~4.0 - Cardiac Safety Profile: It was not tested This dataset is shared openly for medicinal chemists and AI-driven drug discovery pipelines interested in the synthesis and in vitro evaluati on of this compound.