4-[bis(4-fluorophenyl)methyl]piperidine; (E)-but-2-enedioic acid; hydrate

Systemtic Name: 4-[bis(4-fluorophenyl)methyl]piperidine; (E)-but-2-enedioic acid; hydrate Openeye Name: 4-[bis(4-fluorophenyl)methyl]piperidine; fumaric acid; hydrate CAS Name: 4-[bis(4-fluorophenyl)methyl]piperidine; (E)-2-butenedioic acid; hydrate IUPAC Name: 4-[bis(4-fluorophenyl)methyl]piperidine; (E)-but-2-enedioic acid; hydrate Traditional Name: 4-[bis(4-fluorophenyl)methyl]piperidine; fumaric acid; hydrate Formula: C22H25F2NO5 MolecularWeight: 421.434406

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

C1CNCCC1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C18H19F2N.C4H4O4.H2O/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14;5-3(6)1-2-4(7)8;/h1-8,15,18,21H,9-12H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;