326644 <common-name>2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol</common-name> <description>2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is a chemical compound with the formula C21H22F4N2OS. It has an average molecular weight of 426.50 g/mol.</description> <cas nil="true"/> <pubchem-id>3060152</pubchem-id> <chemical-formula>C21H22F4N2OS</chemical-formula> <weight>426.5</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-30T05:03:53Z</created-at> <updated-at type="dateTime">2026-08-30T05:03:53Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F</moldb-smiles> <moldb-formula>C21H22F4N2OS</moldb-formula> <moldb-inchi>InChI=1S/C21H22F4N2OS/c22-16-3-1-14-11-18(27-7-5-26(6-8-27)9-10-28)17-12-15(21(23,24)25)2-4-19(17)29-20(14)13-16/h1-4,12-13,18,28H,5-11H2</moldb-inchi> <moldb-inchikey>JRWBLUYTPUBWAF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">426.1388972</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM322537</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzothiepins</klass> <subklass>Dibenzothiepins</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0277261</sync-id> <structure-inchikey>JRWBLUYTPUBWAF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2080000000200000000000000000000044000201000000000000000000000000000000000000040000000000000000000000400000008000400000000000000000000000000000000000001000001000000000008000000000000001400000000000000010000000000002010004000000000000000010100000000008000000000000000000404000000000000000400008000008000000000000800000000000000008000100204000000004000000a100000000200000000000000040000000000000000000424000000000000000800200000000010000000000000002000040000000000000800000000000080000000000000008</structure-fingerprint> 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