2-(3-azanyl-1-phenyl-propyl)sulfanyl-4-(trifluoromethyl)benzenecarbonitrile; (E)-but-2-enedioic acid

Systemtic Name: 2-(3-azanyl-1-phenyl-propyl)sulfanyl-4-(trifluoromethyl)benzenecarbonitrile; (E)-but-2-enedioic acid Openeye Name: 2-(3-amino-1-phenyl-propyl)sulfanyl-4-(trifluoromethyl)benzonitrile; fumaric acid CAS Name: 2-[(3-amino-1-phenylpropyl)thio]-4-(trifluoromethyl)benzonitrile; (E)-2-butenedioic acid IUPAC Name: 2-(3-amino-1-phenylpropyl)sulfanyl-4-(trifluoromethyl)benzonitrile; (E)-but-2-enedioic acid Traditional Name: 2-[(3-amino-1-phenyl-propyl)thio]-4-(trifluoromethyl)benzonitrile; fumaric acid Formula: C21H19F3N2O4S MolecularWeight: 452.44677

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(CCN)SC2=C(C=CC(=C2)C(F)(F)F)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C(CCN)SC2=C(C=CC(=C2)C(F)(F)F)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H15F3N2S.C4H4O4/c18-17(19,20)14-7-6-13(11-22)16(10-14)23-15(8-9-21)12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,10,15H,8-9,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+