4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene

C11H13BrCl2 — CID 79838104

IUPAC4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
SMILESCC(C)(CCBr)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13BrCl2/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3
InChIKeyUCUDLUFQBOPUDK-UHFFFAOYSA-N
MW296.04 g/mol
LogP5.06
Rot. Bonds3

About 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene

4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene (PubChem CID 79838104) has the molecular formula C11H13BrCl2 and a molecular weight of 296.04 g/mol. Its IUPAC name is 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
PubChem CID79838104
Molecular FormulaC11H13BrCl2
Molecular Weight296.04 g/mol
Exact Mass293.96
IUPAC Name4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
SMILESCC(C)(CCBr)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13BrCl2/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3
InChIKeyUCUDLUFQBOPUDK-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.04
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene?
The IUPAC name of 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene (CID 79838104) is 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene.
What is the SMILES notation for 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene?
The canonical SMILES for 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene is CC(C)(CCBr)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene?
The InChIKey is UCUDLUFQBOPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2/c1-11(2,5-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene?
4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene has a molecular weight of 296.04 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene is sourced from PubChem (CID 79838104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).