(E)-but-2-enedioic acid; 3-[2-[2-chloranyl-5-(trifluoromethyl)phenoxy]phenyl]-N-methyl-propan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; 3-[2-[2-chloranyl-5-(trifluoromethyl)phenoxy]phenyl]-N-methyl-propan-1-amine Openeye Name: 3-[2-[2-chloro-5-(trifluoromethyl)phenoxy]phenyl]-N-methyl-propan-1-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-[2-[2-chloro-5-(trifluoromethyl)phenoxy]phenyl]-N-methyl-1-propanamine IUPAC Name: (E)-but-2-enedioic acid; 3-[2-[2-chloro-5-(trifluoromethyl)phenoxy]phenyl]-N-methylpropan-1-amine Traditional Name: 3-[2-[2-chloro-5-(trifluoromethyl)phenoxy]phenyl]propyl-methyl-amine; fumaric acid Formula: C21H21ClF3NO5 MolecularWeight: 459.84335

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Descriptors Computed from Structure

Canonical SMILES:

CNCCCC1=CC=CC=C1OC2=C(C=CC(=C2)C(F)(F)F)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCCCC1=CC=CC=C1OC2=C(C=CC(=C2)C(F)(F)F)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17ClF3NO.C4H4O4/c1-22-10-4-6-12-5-2-3-7-15(12)23-16-11-13(17(19,20)21)8-9-14(16)18;5-3(6)1-2-4(7)8/h2-3,5,7-9,11,22H,4,6,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+