1-(trichloromethyl)cyclohexene

C7H9Cl3 — CID 70567741

IUPAC1-(trichloromethyl)cyclohexene
SMILESClC(Cl)(Cl)C1=CCCCC1
InChIInChI=1S/C7H9Cl3/c8-7(9,10)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyMNRQPDCDYIHKPT-UHFFFAOYSA-N
MW199.51 g/mol
LogP3.86
Rot. Bonds

About 1-(trichloromethyl)cyclohexene

1-(trichloromethyl)cyclohexene (PubChem CID 70567741) has the molecular formula C7H9Cl3 and a molecular weight of 199.51 g/mol. Its IUPAC name is 1-(trichloromethyl)cyclohexene.

Molecular Properties

Compound Name1-(trichloromethyl)cyclohexene
PubChem CID70567741
Molecular FormulaC7H9Cl3
Molecular Weight199.51 g/mol
Exact Mass197.98
IUPAC Name1-(trichloromethyl)cyclohexene
SMILESClC(Cl)(Cl)C1=CCCCC1
InChIInChI=1S/C7H9Cl3/c8-7(9,10)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyMNRQPDCDYIHKPT-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethyl)cyclohexene?
The IUPAC name of 1-(trichloromethyl)cyclohexene (CID 70567741) is 1-(trichloromethyl)cyclohexene.
What is the SMILES notation for 1-(trichloromethyl)cyclohexene?
The canonical SMILES for 1-(trichloromethyl)cyclohexene is ClC(Cl)(Cl)C1=CCCCC1.
What is the InChIKey of 1-(trichloromethyl)cyclohexene?
The InChIKey is MNRQPDCDYIHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3/c8-7(9,10)6-4-2-1-3-5-6/h4H,1-3,5H2.
What are the key properties of 1-(trichloromethyl)cyclohexene?
1-(trichloromethyl)cyclohexene has a molecular weight of 199.51 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethyl)cyclohexene is sourced from PubChem (CID 70567741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).