(E)-but-2-enedioic acid; N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine Openeye Name: fumaric acid; N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine CAS Name: (E)-2-butenedioic acid; N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine Traditional Name: fumaric acid; methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine Formula: C21H22F3NO5 MolecularWeight: 425.39829

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H18F3NO.C4H4O4/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+