1-(4-bromo-3,5-dimethylphenyl)propan-1-one

C11H13BrO — CID 114329578

IUPAC1-(4-bromo-3,5-dimethylphenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C11H13BrO/c1-4-10(13)9-5-7(2)11(12)8(3)6-9/h5-6H,4H2,1-3H3
InChIKeyOXEJZEPZVVSNLN-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.66
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)propan-1-one

1-(4-bromo-3,5-dimethylphenyl)propan-1-one (PubChem CID 114329578) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)propan-1-one
PubChem CID114329578
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C11H13BrO/c1-4-10(13)9-5-7(2)11(12)8(3)6-9/h5-6H,4H2,1-3H3
InChIKeyOXEJZEPZVVSNLN-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(4-bromo-3,5-dimethylphenyl)-2-(4-ethylphenyl)ethanone
CID 114329542
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
1-(4-bromo-3,5-dimethylphenyl)-2-propan-2-yloxyethanone
CID 114329778
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
1-(4-bromo-3,5-dimethylphenyl)-2-(furan-2-yl)ethanone
CID 114329742
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114329547
1-[3,5-bis(sulfanyl)phenyl]propan-1-one
CID 118852624
1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
CID 114329703
1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 21186576
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 114329747

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)propan-1-one (CID 114329578) is 1-(4-bromo-3,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)propan-1-one is CCC(=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)propan-1-one?
The InChIKey is OXEJZEPZVVSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-4-10(13)9-5-7(2)11(12)8(3)6-9/h5-6H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)propan-1-one?
1-(4-bromo-3,5-dimethylphenyl)propan-1-one has a molecular weight of 241.13 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 114329578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).