3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

Systemtic Name: 3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid Openeye Name: 3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid CAS Name: 3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]benzoic acid IUPAC Name: 3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid Traditional Name: 3,5-dinitro-4-[4-[3-(trifluoromethyl)phenyl]piperazino]benzoic acid Formula: C18H15F3N4O6 MolecularWeight: 440.33011

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H15F3N4O6/c19-18(20,21)12-2-1-3-13(10-12)22-4-6-23(7-5-22)16-14(24(28)29)8-11(17(26)27)9-15(16)25(30)31/h1-3,8-10H,4-7H2,(H,26,27)