(E)-but-2-enedioic acid; 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine Openeye Name: fumaric acid; 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine CAS Name: (E)-2-butenedioic acid; 4-[2-(trifluoromethyl)-10-phenothiazinyl]-1-butanamine IUPAC Name: (E)-but-2-enedioic acid; 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine Traditional Name: fumaric acid; 4-[2-(trifluoromethyl)phenothiazin-10-yl]butylamine Formula: C21H21F3N2O4S MolecularWeight: 454.46265

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)C(F)(F)F)CCCCN.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)C(F)(F)F)CCCCN.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17F3N2S.C4H4O4/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16;5-3(6)1-2-4(7)8/h1-2,5-8,11H,3-4,9-10,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+