1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one

C13H16Br2O — CID 81474226

IUPAC1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)C(C)C)cc1Br
InChIInChI=1S/C13H16Br2O/c1-7(2)9(4)13(16)10-6-11(14)8(3)5-12(10)15/h5-7,9H,1-4H3
InChIKeyFDJRJWGZAYPNOL-UHFFFAOYSA-N
MW348.08 g/mol
LogP4.99
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one

1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one (PubChem CID 81474226) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
PubChem CID81474226
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
SMILESCc1cc(Br)c(C(=O)C(C)C(C)C)cc1Br
InChIInChI=1S/C13H16Br2O/c1-7(2)9(4)13(16)10-6-11(14)8(3)5-12(10)15/h5-7,9H,1-4H3
InChIKeyFDJRJWGZAYPNOL-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.08
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
2,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 114975790
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
CID 81468373
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
1-(4-bromo-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518165
(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 81468585
4-bromo-N,N,2,5-tetramethylbenzamide
CID 176915241

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one (CID 81474226) is 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one is Cc1cc(Br)c(C(=O)C(C)C(C)C)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one?
The InChIKey is FDJRJWGZAYPNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-7(2)9(4)13(16)10-6-11(14)8(3)5-12(10)15/h5-7,9H,1-4H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one?
1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one has a molecular weight of 348.08 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 81474226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).