4-[[[5-bromanyl-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[5-bromanyl-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[5-bromo-2-(4-fluorobenzyl)oxy-benzyl]ammonio]methyl]benzoate Formula: C22H19BrFNO3 MolecularWeight: 444.293563

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[NH2+]CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)F)C(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C[NH2+]CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)F)C(=O)[O-]

InChI

InChI=1S/C22H19BrFNO3/c23-19-7-10-21(28-14-16-3-8-20(24)9-4-16)18(11-19)13-25-12-15-1-5-17(6-2-15)22(26)27/h1-11,25H,12-14H2,(H,26,27)