(2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-tert-butyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propionamide Formula: C18H27F3N3O+ MolecularWeight: 358.42169

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C)(C)C)[NH+]1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F

Isomeric SMILES

C[C@@H](C(=O)NC(C)(C)C)[NH+]1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C18H26F3N3O/c1-13(16(25)22-17(2,3)4)23-8-10-24(11-9-23)15-7-5-6-14(12-15)18(19,20)21/h5-7,12-13H,8-11H2,1-4H3,(H,22,25)/p+1/t13-/m0/s1