1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one

C12H14Br2O — CID 139230299

IUPAC1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C12H14Br2O/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3
InChIKeyPMMFNYFQMGSNHY-UHFFFAOYSA-N
MW334.05 g/mol
LogP4.50
Rot. Bonds2

About 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one

1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one (PubChem CID 139230299) has the molecular formula C12H14Br2O and a molecular weight of 334.05 g/mol. Its IUPAC name is 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
PubChem CID139230299
Molecular FormulaC12H14Br2O
Molecular Weight334.05 g/mol
Exact Mass331.94
IUPAC Name1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(Br)c1ccc(Br)cc1
InChIInChI=1S/C12H14Br2O/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3
InChIKeyPMMFNYFQMGSNHY-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.05
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-2,2-dimethylhexan-3-one
CID 13458704
2-bromo-2-(4-bromophenyl)-N-methylacetamide
CID 10470448
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
4-(4-bromophenyl)-2,2-dimethyl-6-phenylhexan-3-one
CID 13458706
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
[(3S)-3-(4-bromophenyl)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 170923431

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one (CID 139230299) is 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(Br)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one?
The InChIKey is PMMFNYFQMGSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3.
What are the key properties of 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one?
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one has a molecular weight of 334.05 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 139230299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).