2-bromo-1-(bromomethyl)-4-tert-butylbenzene

C11H14Br2 — CID 45357695

IUPAC2-bromo-1-(bromomethyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyQENZHAWZLQTEIL-UHFFFAOYSA-N
MW306.04 g/mol
LogP4.64
Rot. Bonds1

About 2-bromo-1-(bromomethyl)-4-tert-butylbenzene

2-bromo-1-(bromomethyl)-4-tert-butylbenzene (PubChem CID 45357695) has the molecular formula C11H14Br2 and a molecular weight of 306.04 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-tert-butylbenzene
PubChem CID45357695
Molecular FormulaC11H14Br2
Molecular Weight306.04 g/mol
Exact Mass303.95
IUPAC Name2-bromo-1-(bromomethyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyQENZHAWZLQTEIL-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.04
LogP ≤ 54.64
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 2-bromo-1-(bromomethyl)-4-tert-butylbenzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-tert-butylbenzene (CID 45357695) is 2-bromo-1-(bromomethyl)-4-tert-butylbenzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-tert-butylbenzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-tert-butylbenzene is CC(C)(C)c1ccc(CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-tert-butylbenzene?
The InChIKey is QENZHAWZLQTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 2-bromo-1-(bromomethyl)-4-tert-butylbenzene?
2-bromo-1-(bromomethyl)-4-tert-butylbenzene has a molecular weight of 306.04 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-tert-butylbenzene is sourced from PubChem (CID 45357695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).