1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene

C12H15Br3 — CID 79455447

IUPAC1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
SMILESCCCC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C12H15Br3/c1-2-7-12(8-13,9-14)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3
InChIKeyZHMIROMAZZXWOK-UHFFFAOYSA-N
MW398.96 g/mol
LogP5.28
Rot. Bonds5

About 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene

1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene (PubChem CID 79455447) has the molecular formula C12H15Br3 and a molecular weight of 398.96 g/mol. Its IUPAC name is 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
PubChem CID79455447
Molecular FormulaC12H15Br3
Molecular Weight398.96 g/mol
Exact Mass395.87
IUPAC Name1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
SMILESCCCC(CBr)(CBr)c1ccccc1Br
InChIInChI=1S/C12H15Br3/c1-2-7-12(8-13,9-14)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3
InChIKeyZHMIROMAZZXWOK-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 55.28
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 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene (CID 79455447) is 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene is CCCC(CBr)(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene?
The InChIKey is ZHMIROMAZZXWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3/c1-2-7-12(8-13,9-14)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene?
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene has a molecular weight of 398.96 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene is sourced from PubChem (CID 79455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).