1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene

C12H16Br2O — CID 62112360

IUPAC1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
SMILESCC(C)COC(CBr)c1ccccc1Br
InChIInChI=1S/C12H16Br2O/c1-9(2)8-15-12(7-13)10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyCBLBHPRJNHOCEJ-UHFFFAOYSA-N
MW336.07 g/mol
LogP4.56
Rot. Bonds5

About 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene

1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene (PubChem CID 62112360) has the molecular formula C12H16Br2O and a molecular weight of 336.07 g/mol. Its IUPAC name is 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
PubChem CID62112360
Molecular FormulaC12H16Br2O
Molecular Weight336.07 g/mol
Exact Mass333.96
IUPAC Name1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
SMILESCC(C)COC(CBr)c1ccccc1Br
InChIInChI=1S/C12H16Br2O/c1-9(2)8-15-12(7-13)10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyCBLBHPRJNHOCEJ-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene?
The IUPAC name of 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene (CID 62112360) is 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene is CC(C)COC(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene?
The InChIKey is CBLBHPRJNHOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O/c1-9(2)8-15-12(7-13)10-5-3-4-6-11(10)14/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene?
1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene has a molecular weight of 336.07 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene is sourced from PubChem (CID 62112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).