1-tert-butyl-3-chlorocyclohexane

C10H19Cl — CID 13263671

IUPAC1-tert-butyl-3-chlorocyclohexane
SMILESCC(C)(C)C1CCCC(Cl)C1
InChIInChI=1S/C10H19Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h8-9H,4-7H2,1-3H3
InChIKeyCKFJICRSJKXSBK-UHFFFAOYSA-N
MW174.71 g/mol
LogP3.83
Rot. Bonds

About 1-tert-butyl-3-chlorocyclohexane

1-tert-butyl-3-chlorocyclohexane (PubChem CID 13263671) has the molecular formula C10H19Cl and a molecular weight of 174.71 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorocyclohexane.

Molecular Properties

Compound Name1-tert-butyl-3-chlorocyclohexane
PubChem CID13263671
Molecular FormulaC10H19Cl
Molecular Weight174.71 g/mol
Exact Mass174.12
IUPAC Name1-tert-butyl-3-chlorocyclohexane
SMILESCC(C)(C)C1CCCC(Cl)C1
InChIInChI=1S/C10H19Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h8-9H,4-7H2,1-3H3
InChIKeyCKFJICRSJKXSBK-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.71
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-chlorocyclohexane 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-tert-butyl-3-chlorocyclohexane?
The IUPAC name of 1-tert-butyl-3-chlorocyclohexane (CID 13263671) is 1-tert-butyl-3-chlorocyclohexane.
What is the SMILES notation for 1-tert-butyl-3-chlorocyclohexane?
The canonical SMILES for 1-tert-butyl-3-chlorocyclohexane is CC(C)(C)C1CCCC(Cl)C1.
What is the InChIKey of 1-tert-butyl-3-chlorocyclohexane?
The InChIKey is CKFJICRSJKXSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3-chlorocyclohexane?
1-tert-butyl-3-chlorocyclohexane has a molecular weight of 174.71 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorocyclohexane is sourced from PubChem (CID 13263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).