3-[2,4-dinitro-3-(pentan-3-ylamino)-6-(trifluoromethyl)phenyl]sulfanylpropanenitrile

Systemtic Name: 3-[2,4-dinitro-3-(pentan-3-ylamino)-6-(trifluoromethyl)phenyl]sulfanylpropanenitrile Openeye Name: 3-[3-(1-ethylpropylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylpropanenitrile CAS Name: 3-[[2,4-dinitro-3-(pentan-3-ylamino)-6-(trifluoromethyl)phenyl]thio]propanenitrile IUPAC Name: 3-[2,4-dinitro-3-(pentan-3-ylamino)-6-(trifluoromethyl)phenyl]sulfanylpropanenitrile Traditional Name: 3-[[3-(1-ethylpropylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl]thio]propionitrile Formula: C15H17F3N4O4S MolecularWeight: 406.38009

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])SCCC#N)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])SCCC#N)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C15H17F3N4O4S/c1-3-9(4-2)20-12-11(21(23)24)8-10(15(16,17)18)14(13(12)22(25)26)27-7-5-6-19/h8-9,20H,3-5,7H2,1-2H3