1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one

C11H12BrFO — CID 115788058

IUPAC1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFO/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyITOTYTGDHRUONM-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.82
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one

1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one (PubChem CID 115788058) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
PubChem CID115788058
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFO/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyITOTYTGDHRUONM-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666
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1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
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CID 146006704
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
4-bromo-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692087
4-bromo-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
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1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one (CID 115788058) is 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is ITOTYTGDHRUONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one?
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 259.12 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 115788058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).