1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone

C8H6BrFO3 — CID 117375058

IUPAC1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
SMILESCC(=O)c1c(O)c(O)cc(F)c1Br
InChIInChI=1S/C8H6BrFO3/c1-3(11)6-7(9)4(10)2-5(12)8(6)13/h2,12-13H,1H3
InChIKeyDQQPEFLIQHLUHP-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.20
Rot. Bonds1

About 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone

1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone (PubChem CID 117375058) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
PubChem CID117375058
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
SMILESCC(=O)c1c(O)c(O)cc(F)c1Br
InChIInChI=1S/C8H6BrFO3/c1-3(11)6-7(9)4(10)2-5(12)8(6)13/h2,12-13H,1H3
InChIKeyDQQPEFLIQHLUHP-UHFFFAOYSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 84795792
1-(2,6-dibromo-3,4-difluorophenyl)ethanone
CID 119010401
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethanone;ethane
CID 155744413
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
1-(4-bromo-5-fluoro-2-hydroxyphenyl)ethanone
CID 53402856
1-(2-bromo-4-fluoro-3-hydroxyphenyl)ethanone
CID 118995933
1-(3-amino-6-fluoro-2-hydroxyphenyl)ethanone
CID 131372695
1-(4-fluoro-2-hydroxy-6-iodophenyl)ethanone
CID 171016085
1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
CID 131354820
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)ethanone
CID 19004302

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone?
The IUPAC name of 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone (CID 117375058) is 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone?
The canonical SMILES for 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone is CC(=O)c1c(O)c(O)cc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone?
The InChIKey is DQQPEFLIQHLUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-3(11)6-7(9)4(10)2-5(12)8(6)13/h2,12-13H,1H3.
What are the key properties of 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone?
1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone has a molecular weight of 249.03 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone is sourced from PubChem (CID 117375058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).