1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one

C9H8BrFO2 — CID 130852101

IUPAC1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(F)cc1O
InChIInChI=1S/C9H8BrFO2/c10-5-8(12)3-6-1-2-7(11)4-9(6)13/h1-2,4,13H,3,5H2
InChIKeyXQMBCLXDYHUEGV-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.04
Rot. Bonds3

About 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one

1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one (PubChem CID 130852101) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
PubChem CID130852101
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(F)cc1O
InChIInChI=1S/C9H8BrFO2/c10-5-8(12)3-6-1-2-7(11)4-9(6)13/h1-2,4,13H,3,5H2
InChIKeyXQMBCLXDYHUEGV-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.04
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-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
4-chloro-1-(4-fluoro-2-hydroxyphenyl)butan-2-one
CID 57127771
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
1-bromo-3-(2-bromo-4-hydroxyphenyl)propan-2-one
CID 131190700
ethane;5-fluoro-2-propylphenol
CID 143012210
propan-2-yl 2-(4-fluoro-2-hydroxyphenyl)acetate
CID 166658006
1-(2,4-difluorophenyl)-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 58272812
1-bromo-3-[4-bromo-2-(fluoromethyl)phenyl]propan-2-one
CID 134616727
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one (CID 130852101) is 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one is O=C(CBr)Cc1ccc(F)cc1O.
What is the InChIKey of 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one?
The InChIKey is XQMBCLXDYHUEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-5-8(12)3-6-1-2-7(11)4-9(6)13/h1-2,4,13H,3,5H2.
What are the key properties of 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one?
1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one has a molecular weight of 247.06 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 130852101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).