1-(1-bromoethyl)-4-tert-butylbenzene

C12H17Br — CID 11521571

IUPAC1-(1-bromoethyl)-4-tert-butylbenzene
SMILESCC(Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17Br/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3
InChIKeyUCYDYXJGZGNKDF-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.44
Rot. Bonds1

About 1-(1-bromoethyl)-4-tert-butylbenzene

1-(1-bromoethyl)-4-tert-butylbenzene (PubChem CID 11521571) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(1-bromoethyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-4-tert-butylbenzene
PubChem CID11521571
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(1-bromoethyl)-4-tert-butylbenzene
SMILESCC(Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H17Br/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3
InChIKeyUCYDYXJGZGNKDF-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)-4-tert-butylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-4-tert-butylbenzene?
The IUPAC name of 1-(1-bromoethyl)-4-tert-butylbenzene (CID 11521571) is 1-(1-bromoethyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(1-bromoethyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(1-bromoethyl)-4-tert-butylbenzene is CC(Br)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(1-bromoethyl)-4-tert-butylbenzene?
The InChIKey is UCYDYXJGZGNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3.
What are the key properties of 1-(1-bromoethyl)-4-tert-butylbenzene?
1-(1-bromoethyl)-4-tert-butylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-4-tert-butylbenzene is sourced from PubChem (CID 11521571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).