1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene

C11H13Br3 — CID 81473463

IUPAC1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene
SMILESCCCC(Br)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br3/c1-3-4-9(12)8-6-10(13)7(2)5-11(8)14/h5-6,9H,3-4H2,1-2H3
InChIKeyPXMOVXWZAUXZOG-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.76
Rot. Bonds3

About 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene

1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene (PubChem CID 81473463) has the molecular formula C11H13Br3 and a molecular weight of 384.94 g/mol. Its IUPAC name is 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene
PubChem CID81473463
Molecular FormulaC11H13Br3
Molecular Weight384.94 g/mol
Exact Mass381.86
IUPAC Name1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene
SMILESCCCC(Br)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br3/c1-3-4-9(12)8-6-10(13)7(2)5-11(8)14/h5-6,9H,3-4H2,1-2H3
InChIKeyPXMOVXWZAUXZOG-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,5-dimethylphenyl)butan-1-ol
CID 83988264
1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
CID 81473878
1-bromo-5-(1-bromooctyl)-4-methoxy-2-methylbenzene
CID 65433776
1,4-dibromo-2-(1-bromo-2-methylpropyl)-5-methylbenzene
CID 81474215
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
1-(2,5-dibromo-4-methylphenyl)-N-ethylpentan-1-amine
CID 81474259
1-(2,5-dibromo-4-methylphenyl)-N-methyldecan-1-amine
CID 81473717
1-(2,5-dibromo-4-methylphenyl)-N-methyloctan-1-amine
CID 81473844
1-(2,5-dibromo-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752640
1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
CID 81474155
1-(5-bromo-2-methoxy-4-methylphenyl)-N,2-dimethylpentan-1-amine
CID 65438768
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene (CID 81473463) is 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene is CCCC(Br)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene?
The InChIKey is PXMOVXWZAUXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br3/c1-3-4-9(12)8-6-10(13)7(2)5-11(8)14/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene?
1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene has a molecular weight of 384.94 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(1-bromobutyl)-5-methylbenzene is sourced from PubChem (CID 81473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).