1-(2-bromoethyl)-4-tert-butylcyclohexane

C12H23Br — CID 22929646

IUPAC1-(2-bromoethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)C1CCC(CCBr)CC1
InChIInChI=1S/C12H23Br/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h10-11H,4-9H2,1-3H3
InChIKeyRGFJSMFYSDJREJ-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.62
Rot. Bonds2

About 1-(2-bromoethyl)-4-tert-butylcyclohexane

1-(2-bromoethyl)-4-tert-butylcyclohexane (PubChem CID 22929646) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-tert-butylcyclohexane
PubChem CID22929646
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name1-(2-bromoethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)C1CCC(CCBr)CC1
InChIInChI=1S/C12H23Br/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h10-11H,4-9H2,1-3H3
InChIKeyRGFJSMFYSDJREJ-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 54.62
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-(2-bromoethyl)-4-tert-butylcyclohexane?
The IUPAC name of 1-(2-bromoethyl)-4-tert-butylcyclohexane (CID 22929646) is 1-(2-bromoethyl)-4-tert-butylcyclohexane.
What is the SMILES notation for 1-(2-bromoethyl)-4-tert-butylcyclohexane?
The canonical SMILES for 1-(2-bromoethyl)-4-tert-butylcyclohexane is CC(C)(C)C1CCC(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-tert-butylcyclohexane?
The InChIKey is RGFJSMFYSDJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(2-bromoethyl)-4-tert-butylcyclohexane?
1-(2-bromoethyl)-4-tert-butylcyclohexane has a molecular weight of 247.22 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-tert-butylcyclohexane is sourced from PubChem (CID 22929646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).