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

Systemtic Name: [2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl] thiocyanate Openeye Name: [2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl] thiocyanate CAS Name: thiocyanic acid [2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl] ester IUPAC Name: [2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl] thiocyanate Traditional Name: thiocyanic acid [3-(amylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] ester Formula: C13H13F3N4O4S MolecularWeight: 378.32693

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SC#N)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SC#N)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C13H13F3N4O4S/c1-2-3-4-5-18-10-9(19(21)22)6-8(13(14,15)16)12(25-7-17)11(10)20(23)24/h6,18H,2-5H2,1H3