1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one

C12H14BrFO3S — CID 114968442

IUPAC1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Br)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H14BrFO3S/c1-12(2,18(3,16)17)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7H,6H2,1-3H3
InChIKeyUBQSWMVHDCGUIY-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one

1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one (PubChem CID 114968442) has the molecular formula C12H14BrFO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one
PubChem CID114968442
Molecular FormulaC12H14BrFO3S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Br)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H14BrFO3S/c1-12(2,18(3,16)17)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7H,6H2,1-3H3
InChIKeyUBQSWMVHDCGUIY-UHFFFAOYSA-N
XLogP2.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
2-(4-bromo-2-fluorophenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81274189
2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanamide
CID 61219784
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
2-(4-bromo-2-fluorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 114968519

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one (CID 114968442) is 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one is CC(C)(C(=O)Cc1ccc(Br)cc1F)S(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one?
The InChIKey is UBQSWMVHDCGUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3S/c1-12(2,18(3,16)17)11(15)6-8-4-5-9(13)7-10(8)14/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one?
1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one has a molecular weight of 337.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 114968442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).