2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone

C9H8BrFO2 — CID 171020338

IUPAC2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone
SMILESCc1cc(O)cc(F)c1C(=O)CBr
InChIInChI=1S/C9H8BrFO2/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3,12H,4H2,1H3
InChIKeyGGCQPSSCOLKGDK-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.42
Rot. Bonds2

About 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone

2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone (PubChem CID 171020338) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone
PubChem CID171020338
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone
SMILESCc1cc(O)cc(F)c1C(=O)CBr
InChIInChI=1S/C9H8BrFO2/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3,12H,4H2,1H3
InChIKeyGGCQPSSCOLKGDK-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
CID 171018038
N,N-diethyl-2-fluoro-4-hydroxy-6-methylbenzamide
CID 171905662
2-bromo-1-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
azetidin-1-yl-(2-fluoro-4-hydroxy-6-methylphenyl)methanone
CID 171905666
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
CID 131094732
N-cyclobutyl-2-fluoro-4-hydroxy-6-methylbenzamide
CID 171905656
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-1-(2-chloro-6-fluoro-4-methoxyphenyl)ethanone
CID 86690850
1-(2-fluoro-4,6-dimethylphenyl)-2-methoxyethanone
CID 106880740
2-bromo-1-(2-chloro-4-iodo-6-methylphenyl)ethanone
CID 171004392

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone (CID 171020338) is 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone is Cc1cc(O)cc(F)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone?
The InChIKey is GGCQPSSCOLKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3,12H,4H2,1H3.
What are the key properties of 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone?
2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone has a molecular weight of 247.06 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone is sourced from PubChem (CID 171020338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).