1-(bromomethyl)-3-tert-butylbenzene

C11H15Br — CID 14097645

IUPAC1-(bromomethyl)-3-tert-butylbenzene
SMILESCC(C)(C)c1cccc(CBr)c1
InChIInChI=1S/C11H15Br/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,8H2,1-3H3
InChIKeyPJQAWFRZGVFIOK-UHFFFAOYSA-N
MW227.14 g/mol
LogP3.88
Rot. Bonds1

About 1-(bromomethyl)-3-tert-butylbenzene

1-(bromomethyl)-3-tert-butylbenzene (PubChem CID 14097645) has the molecular formula C11H15Br and a molecular weight of 227.14 g/mol. Its IUPAC name is 1-(bromomethyl)-3-tert-butylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-tert-butylbenzene
PubChem CID14097645
Molecular FormulaC11H15Br
Molecular Weight227.14 g/mol
Exact Mass226.04
IUPAC Name1-(bromomethyl)-3-tert-butylbenzene
SMILESCC(C)(C)c1cccc(CBr)c1
InChIInChI=1S/C11H15Br/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,8H2,1-3H3
InChIKeyPJQAWFRZGVFIOK-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 53.88
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-(bromomethyl)-3-tert-butylbenzene?
The IUPAC name of 1-(bromomethyl)-3-tert-butylbenzene (CID 14097645) is 1-(bromomethyl)-3-tert-butylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-tert-butylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-tert-butylbenzene is CC(C)(C)c1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-tert-butylbenzene?
The InChIKey is PJQAWFRZGVFIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,8H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-tert-butylbenzene?
1-(bromomethyl)-3-tert-butylbenzene has a molecular weight of 227.14 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-tert-butylbenzene is sourced from PubChem (CID 14097645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).