norfluoxetine   Click here for help

GtoPdb Ligand ID: 208

Compound class: Synthetic organic
Comment: Active metabolite of fluoxetine. Norfluoxetine is a mixture of two stereoisomers, an R-form and an S-form, and the PDB links above each represent one of these stereoisomers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 35.25
Molecular weight 295.12
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F
Isomeric SMILES NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2
InChI Key WIQRCHMSJFFONW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Database Links Click here for help
CAS Registry No. 83891-03-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1494
GtoPdb PubChem SID 135650734
PubChem CID 4541
Search Google for chemical match using the InChIKey WIQRCHMSJFFONW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WIQRCHMSJFFONW
Search UniChem for chemical match using the InChIKey WIQRCHMSJFFONW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WIQRCHMSJFFONW
Wikipedia Seproxetine