2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene

C12H16Br2O — CID 64995276

IUPAC2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
SMILESCc1ccc(OCC(C)(C)CBr)c(Br)c1
InChIInChI=1S/C12H16Br2O/c1-9-4-5-11(10(14)6-9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3
InChIKeyDZKFEUZBPFBAGR-UHFFFAOYSA-N
MW336.07 g/mol
LogP4.56
Rot. Bonds4

About 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene

2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene (PubChem CID 64995276) has the molecular formula C12H16Br2O and a molecular weight of 336.07 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
PubChem CID64995276
Molecular FormulaC12H16Br2O
Molecular Weight336.07 g/mol
Exact Mass333.96
IUPAC Name2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
SMILESCc1ccc(OCC(C)(C)CBr)c(Br)c1
InChIInChI=1S/C12H16Br2O/c1-9-4-5-11(10(14)6-9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3
InChIKeyDZKFEUZBPFBAGR-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 54.56
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

1-(2-bromo-4-methylphenoxy)-2-methylpropan-2-ol
CID 60878410
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
CID 64995454
2-bromo-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 117058856
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
CID 64996070
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene?
The IUPAC name of 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene (CID 64995276) is 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene is Cc1ccc(OCC(C)(C)CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene?
The InChIKey is DZKFEUZBPFBAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O/c1-9-4-5-11(10(14)6-9)15-8-12(2,3)7-13/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene?
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene has a molecular weight of 336.07 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene is sourced from PubChem (CID 64995276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).