1-(bromomethyl)-4-tert-butylcyclohexane

C11H21Br — CID 13175542

IUPAC1-(bromomethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)C1CCC(CBr)CC1
InChIInChI=1S/C11H21Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-8H2,1-3H3
InChIKeyOXGDKDFWZLJUSQ-UHFFFAOYSA-N
MW233.19 g/mol
LogP4.23
Rot. Bonds1

About 1-(bromomethyl)-4-tert-butylcyclohexane

1-(bromomethyl)-4-tert-butylcyclohexane (PubChem CID 13175542) has the molecular formula C11H21Br and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butylcyclohexane
PubChem CID13175542
Molecular FormulaC11H21Br
Molecular Weight233.19 g/mol
Exact Mass232.08
IUPAC Name1-(bromomethyl)-4-tert-butylcyclohexane
SMILESCC(C)(C)C1CCC(CBr)CC1
InChIInChI=1S/C11H21Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-8H2,1-3H3
InChIKeyOXGDKDFWZLJUSQ-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 54.23
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)-4-tert-butylcyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butylcyclohexane (CID 13175542) is 1-(bromomethyl)-4-tert-butylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butylcyclohexane is CC(C)(C)C1CCC(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butylcyclohexane?
The InChIKey is OXGDKDFWZLJUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butylcyclohexane?
1-(bromomethyl)-4-tert-butylcyclohexane has a molecular weight of 233.19 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butylcyclohexane is sourced from PubChem (CID 13175542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).