1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one

C9H8BrFO2 — CID 131061546

IUPAC1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(O)cc1F
InChIInChI=1S/C9H8BrFO2/c1-5(12)9(10)7-3-2-6(13)4-8(7)11/h2-4,9,13H,1H3
InChIKeyJUOYTTCZKKAILN-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.56
Rot. Bonds2

About 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one

1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one (PubChem CID 131061546) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
PubChem CID131061546
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(O)cc1F
InChIInChI=1S/C9H8BrFO2/c1-5(12)9(10)7-3-2-6(13)4-8(7)11/h2-4,9,13H,1H3
InChIKeyJUOYTTCZKKAILN-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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-(dimethylamino)-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 68648695
2-[2-(1-bromo-2-oxopropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741136
1-bromo-1-(2-ethoxy-4-hydroxyphenyl)propan-2-one
CID 131365350
1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-bromo-1-[5-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394364
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one (CID 131061546) is 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one is CC(=O)C(Br)c1ccc(O)cc1F.
What is the InChIKey of 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one?
The InChIKey is JUOYTTCZKKAILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-5(12)9(10)7-3-2-6(13)4-8(7)11/h2-4,9,13H,1H3.
What are the key properties of 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one?
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one has a molecular weight of 247.06 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 131061546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).