1,1,4-trichlorocyclohexane

C6H9Cl3 — CID 91753300

IUPAC1,1,4-trichlorocyclohexane
SMILESClC1CCC(Cl)(Cl)CC1
InChIInChI=1S/C6H9Cl3/c7-5-1-3-6(8,9)4-2-5/h5H,1-4H2
InChIKeyVQJVXUJALLVQQW-UHFFFAOYSA-N
MW187.50 g/mol
LogP3.34
Rot. Bonds

About 1,1,4-trichlorocyclohexane

1,1,4-trichlorocyclohexane (PubChem CID 91753300) has the molecular formula C6H9Cl3 and a molecular weight of 187.50 g/mol. Its IUPAC name is 1,1,4-trichlorocyclohexane.

Molecular Properties

Compound Name1,1,4-trichlorocyclohexane
PubChem CID91753300
Molecular FormulaC6H9Cl3
Molecular Weight187.50 g/mol
Exact Mass185.98
IUPAC Name1,1,4-trichlorocyclohexane
SMILESClC1CCC(Cl)(Cl)CC1
InChIInChI=1S/C6H9Cl3/c7-5-1-3-6(8,9)4-2-5/h5H,1-4H2
InChIKeyVQJVXUJALLVQQW-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.50
LogP ≤ 53.34
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 1,1,4-trichlorocyclohexane?
The IUPAC name of 1,1,4-trichlorocyclohexane (CID 91753300) is 1,1,4-trichlorocyclohexane.
What is the SMILES notation for 1,1,4-trichlorocyclohexane?
The canonical SMILES for 1,1,4-trichlorocyclohexane is ClC1CCC(Cl)(Cl)CC1.
What is the InChIKey of 1,1,4-trichlorocyclohexane?
The InChIKey is VQJVXUJALLVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3/c7-5-1-3-6(8,9)4-2-5/h5H,1-4H2.
What are the key properties of 1,1,4-trichlorocyclohexane?
1,1,4-trichlorocyclohexane has a molecular weight of 187.50 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichlorocyclohexane is sourced from PubChem (CID 91753300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).