1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one

C24H29Br3O2 — CID 157458638

IUPAC1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CBr)c(Br)c1.Cc1ccc(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O.C12H15BrO/c1-12(2,3)11(15)8-4-5-9(7-13)10(14)6-8;1-8-5-6-9(7-10(8)13)11(14)12(2,3)4/h4-6H,7H2,1-3H3;5-7H,1-4H3
InChIKeyBTQUXOXIBIASBB-UHFFFAOYSA-N
MW589.21 g/mol
LogP8.56
Rot. Bonds3

About 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one

1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one (PubChem CID 157458638) has the molecular formula C24H29Br3O2 and a molecular weight of 589.21 g/mol. Its IUPAC name is 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one
PubChem CID157458638
Molecular FormulaC24H29Br3O2
Molecular Weight589.21 g/mol
Exact Mass585.97
IUPAC Name1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CBr)c(Br)c1.Cc1ccc(C(=O)C(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O.C12H15BrO/c1-12(2,3)11(15)8-4-5-9(7-13)10(14)6-8;1-8-5-6-9(7-10(8)13)11(14)12(2,3)4/h4-6H,7H2,1-3H3;5-7H,1-4H3
InChIKeyBTQUXOXIBIASBB-UHFFFAOYSA-N
XLogP8.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.21
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
CID 138562296
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
CID 54486596
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
CID 922187
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one (CID 157458638) is 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(CBr)c(Br)c1.Cc1ccc(C(=O)C(C)(C)C)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is BTQUXOXIBIASBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O.C12H15BrO/c1-12(2,3)11(15)8-4-5-9(7-13)10(14)6-8;1-8-5-6-9(7-10(8)13)11(14)12(2,3)4/h4-6H,7H2,1-3H3;5-7H,1-4H3.
What are the key properties of 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one?
1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 589.21 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157458638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).