[3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate

Systemtic Name: [3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate Openeye Name: [3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate CAS Name: thiocyanic acid [3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] ester IUPAC Name: [3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate Traditional Name: thiocyanic acid [3-(butylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] ester Formula: C12H11F3N4O4S MolecularWeight: 364.30035

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SC#N)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SC#N)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C12H11F3N4O4S/c1-2-3-4-17-9-8(18(20)21)5-7(12(13,14)15)11(24-6-16)10(9)19(22)23/h5,17H,2-4H2,1H3