1-bromo-2-butyl-4-tert-butylcyclohexane

C14H27Br — CID 63472618

IUPAC1-bromo-2-butyl-4-tert-butylcyclohexane
SMILESCCCCC1CC(C(C)(C)C)CCC1Br
InChIInChI=1S/C14H27Br/c1-5-6-7-11-10-12(14(2,3)4)8-9-13(11)15/h11-13H,5-10H2,1-4H3
InChIKeyOEFZEVUCQNKVQH-UHFFFAOYSA-N
MW275.27 g/mol
LogP5.40
Rot. Bonds3

About 1-bromo-2-butyl-4-tert-butylcyclohexane

1-bromo-2-butyl-4-tert-butylcyclohexane (PubChem CID 63472618) has the molecular formula C14H27Br and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-bromo-2-butyl-4-tert-butylcyclohexane.

Molecular Properties

Compound Name1-bromo-2-butyl-4-tert-butylcyclohexane
PubChem CID63472618
Molecular FormulaC14H27Br
Molecular Weight275.27 g/mol
Exact Mass274.13
IUPAC Name1-bromo-2-butyl-4-tert-butylcyclohexane
SMILESCCCCC1CC(C(C)(C)C)CCC1Br
InChIInChI=1S/C14H27Br/c1-5-6-7-11-10-12(14(2,3)4)8-9-13(11)15/h11-13H,5-10H2,1-4H3
InChIKeyOEFZEVUCQNKVQH-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-butyl-4-tert-butylcyclohexane 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-bromo-2-butyl-4-tert-butylcyclohexane?
The IUPAC name of 1-bromo-2-butyl-4-tert-butylcyclohexane (CID 63472618) is 1-bromo-2-butyl-4-tert-butylcyclohexane.
What is the SMILES notation for 1-bromo-2-butyl-4-tert-butylcyclohexane?
The canonical SMILES for 1-bromo-2-butyl-4-tert-butylcyclohexane is CCCCC1CC(C(C)(C)C)CCC1Br.
What is the InChIKey of 1-bromo-2-butyl-4-tert-butylcyclohexane?
The InChIKey is OEFZEVUCQNKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Br/c1-5-6-7-11-10-12(14(2,3)4)8-9-13(11)15/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-bromo-2-butyl-4-tert-butylcyclohexane?
1-bromo-2-butyl-4-tert-butylcyclohexane has a molecular weight of 275.27 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-butyl-4-tert-butylcyclohexane is sourced from PubChem (CID 63472618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).