1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone

C8H5BrF2O2 — CID 117380244

IUPAC1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C8H5BrF2O2/c1-3(12)4-2-5(9)8(13)7(11)6(4)10/h2,13H,1H3
InChIKeyDNPIGQAULJUNIJ-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.64
Rot. Bonds1

About 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone

1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone (PubChem CID 117380244) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone
PubChem CID117380244
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone
SMILESCC(=O)c1cc(Br)c(O)c(F)c1F
InChIInChI=1S/C8H5BrF2O2/c1-3(12)4-2-5(9)8(13)7(11)6(4)10/h2,13H,1H3
InChIKeyDNPIGQAULJUNIJ-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3,4-difluoro-2-hydroxyphenyl)ethanone
CID 83900439
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethanone;ethane
CID 155744413
1-[3-bromo-5-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 131599898
1-(5-bromo-3-fluoro-2,4-dimethoxyphenyl)ethanone
CID 84714598
1-[3-bromo-5-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573369
1-(4-bromo-5-fluoro-2-hydroxyphenyl)ethanone
CID 53402856
1-(2,5-difluoro-3-hydroxyphenyl)ethanone
CID 118998346
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
1-(5-chloro-4-fluoro-2-hydroxy-3-methylphenyl)ethanone
CID 89425768
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone (CID 117380244) is 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone is CC(=O)c1cc(Br)c(O)c(F)c1F.
What is the InChIKey of 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone?
The InChIKey is DNPIGQAULJUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c1-3(12)4-2-5(9)8(13)7(11)6(4)10/h2,13H,1H3.
What are the key properties of 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone?
1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone has a molecular weight of 251.03 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-difluoro-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 117380244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).