5-bromo-7-fluoro-3H-1-benzofuran-2-one

C8H4BrFO2 — CID 159399990

IUPAC5-bromo-7-fluoro-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(Br)cc(F)c2O1
InChIInChI=1S/C8H4BrFO2/c9-5-1-4-2-7(11)12-8(4)6(10)3-5/h1,3H,2H2
InChIKeyLNFISPFSUKQFJG-UHFFFAOYSA-N
MW231.02 g/mol
LogP2.05
Rot. Bonds

About 5-bromo-7-fluoro-3H-1-benzofuran-2-one

5-bromo-7-fluoro-3H-1-benzofuran-2-one (PubChem CID 159399990) has the molecular formula C8H4BrFO2 and a molecular weight of 231.02 g/mol. Its IUPAC name is 5-bromo-7-fluoro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-bromo-7-fluoro-3H-1-benzofuran-2-one
PubChem CID159399990
Molecular FormulaC8H4BrFO2
Molecular Weight231.02 g/mol
Exact Mass229.94
IUPAC Name5-bromo-7-fluoro-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(Br)cc(F)c2O1
InChIInChI=1S/C8H4BrFO2/c9-5-1-4-2-7(11)12-8(4)6(10)3-5/h1,3H,2H2
InChIKeyLNFISPFSUKQFJG-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.02
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 65499867
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CID 154613025
6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 166172796
5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one
CID 14159167
6,8-difluoro-3,4-dihydrochromen-2-one
CID 83397289
6-bromo-8-fluoro-1,3-benzodioxin-4-one
CID 122237026
5,7-dimethyl-3H-1-benzofuran-2-one
CID 11819351
2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione
CID 147978636
7,9-dibromo-1,5-dihydrochromeno[2,3-d]pyrimidine-2,4-dione
CID 23457422
5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one
CID 170562126
6-bromo-4-fluoro-2-benzofuran-1,3-dione
CID 162731905
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638913

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoro-3H-1-benzofuran-2-one?
The IUPAC name of 5-bromo-7-fluoro-3H-1-benzofuran-2-one (CID 159399990) is 5-bromo-7-fluoro-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-bromo-7-fluoro-3H-1-benzofuran-2-one?
The canonical SMILES for 5-bromo-7-fluoro-3H-1-benzofuran-2-one is O=C1Cc2cc(Br)cc(F)c2O1.
What is the InChIKey of 5-bromo-7-fluoro-3H-1-benzofuran-2-one?
The InChIKey is LNFISPFSUKQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO2/c9-5-1-4-2-7(11)12-8(4)6(10)3-5/h1,3H,2H2.
What are the key properties of 5-bromo-7-fluoro-3H-1-benzofuran-2-one?
5-bromo-7-fluoro-3H-1-benzofuran-2-one has a molecular weight of 231.02 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-fluoro-3H-1-benzofuran-2-one is sourced from PubChem (CID 159399990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).