1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene

C12H14Br4O — CID 20780618

IUPAC1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C12H14Br4O/c1-7(2)8-3-10(15)12(11(16)4-8)17-6-9(14)5-13/h3-4,7,9H,5-6H2,1-2H3
InChIKeyYZQIJWZZGFLWIB-UHFFFAOYSA-N
MW493.86 g/mol
LogP5.87
Rot. Bonds5

About 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene

1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene (PubChem CID 20780618) has the molecular formula C12H14Br4O and a molecular weight of 493.86 g/mol. Its IUPAC name is 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene
PubChem CID20780618
Molecular FormulaC12H14Br4O
Molecular Weight493.86 g/mol
Exact Mass489.78
IUPAC Name1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIInChI=1S/C12H14Br4O/c1-7(2)8-3-10(15)12(11(16)4-8)17-6-9(14)5-13/h3-4,7,9H,5-6H2,1-2H3
InChIKeyYZQIJWZZGFLWIB-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 55.87
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

1,3-dibromo-5-[1-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propyl]-2-(2,3-dibromopropoxy)benzene
CID 87628869
1,3-dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]-2-(2,3-dibromopropoxy)benzene
CID 22186312
CID 161016170
CID 161016170
1,5-dibromo-3-[2-[3,5-dibromo-2-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
CID 20503938
1,3-dibromo-2-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propoxy]-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 139784989
2-bromo-3-[2,6-dibromo-4-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonylphenoxy]propan-1-ol
CID 139784922
1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
CID 139829098
1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene
CID 139800258
1-(2,6-dibromo-4-methylphenoxy)propan-2-ol
CID 129065841
1,3-dibromo-5-(chloromethyl)-2-(2-methylpropoxy)benzene
CID 107745281
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
1-bromo-3,7-di(propan-2-yl)naphthalene
CID 172853176

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene?
The IUPAC name of 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene (CID 20780618) is 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene?
The canonical SMILES for 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene is CC(C)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene?
The InChIKey is YZQIJWZZGFLWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br4O/c1-7(2)8-3-10(15)12(11(16)4-8)17-6-9(14)5-13/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene?
1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene has a molecular weight of 493.86 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(2,3-dibromopropoxy)-5-propan-2-ylbenzene is sourced from PubChem (CID 20780618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).