3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione

C10H8BrFO2 — CID 82132574

IUPAC3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione
SMILESCc1cc(C(=O)C(=O)CBr)ccc1F
InChIInChI=1S/C10H8BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4H,5H2,1H3
InChIKeyKBOAVGYEIJZJSP-UHFFFAOYSA-N
MW259.07 g/mol
LogP2.28
Rot. Bonds3

About 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione

3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione (PubChem CID 82132574) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione
PubChem CID82132574
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione
SMILESCc1cc(C(=O)C(=O)CBr)ccc1F
InChIInChI=1S/C10H8BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4H,5H2,1H3
InChIKeyKBOAVGYEIJZJSP-UHFFFAOYSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
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CID 82112119
N-ethyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 82113156
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 94263669
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
(4-fluoro-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 82081761
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
(4-fluoro-3-methylphenyl)-(2-methylpyrazol-3-yl)methanone
CID 63960955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione (CID 82132574) is 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione is Cc1cc(C(=O)C(=O)CBr)ccc1F.
What is the InChIKey of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione?
The InChIKey is KBOAVGYEIJZJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-6-4-7(2-3-8(6)12)10(14)9(13)5-11/h2-4H,5H2,1H3.
What are the key properties of 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione?
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione has a molecular weight of 259.07 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione is sourced from PubChem (CID 82132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).