(4-fluoranyl-2-nitro-5-phenylsulfanyl-phenyl)-piperazin-4-ium-1-yl-methanone; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (4-fluoranyl-2-nitro-5-phenylsulfanyl-phenyl)-piperazin-4-ium-1-yl-methanone; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (4-fluoro-2-nitro-5-phenylsulfanyl-phenyl)-piperazin-4-ium-1-yl-methanone; 2,2,2-trifluoroacetate CAS Name: [4-fluoro-2-nitro-5-(phenylthio)phenyl]-(1-piperazin-4-iumyl)methanone; 2,2,2-trifluoroacetate IUPAC Name: (4-fluoro-2-nitro-5-phenylsulfanylphenyl)-piperazin-4-ium-1-ylmethanone; 2,2,2-trifluoroacetate Traditional Name: [4-fluoro-2-nitro-5-(phenylthio)phenyl]-piperazin-4-ium-1-yl-methanone; 2,2,2-trifluoroacetate Formula: C19H17F4N3O5S MolecularWeight: 475.413993

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])F)SC3=CC=CC=C3.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1CN(CC[NH2+]1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])F)SC3=CC=CC=C3.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C17H16FN3O3S.C2HF3O2/c18-14-11-15(21(23)24)13(17(22)20-8-6-19-7-9-20)10-16(14)25-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,10-11,19H,6-9H2;(H,6,7)