rac-BHFF   Click here for help

GtoPdb Ligand ID: 10267

Synonyms: (R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one | rac-BHFF
Compound class: Synthetic organic
Comment: Positive allosteric modulator of the GABAB receptor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 46.53
Molecular weight 330.14
XLogP 5.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
Isomeric SMILES O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
InChI InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
InChI Key RVNOANDLZIIFHB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
Synonyms Click here for help
(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one | rac-BHFF
Database Links Click here for help
CAS Registry No. 123557-91-5
GtoPdb PubChem SID 381744948
PubChem CID 4332683
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Tocris
rac BHFF
Cat. No. 3313