5-chloro-6-fluoro-1,3-dimethylcyclohexene

C8H12ClF — CID 123801159

IUPAC5-chloro-6-fluoro-1,3-dimethylcyclohexene
SMILESCC1=CC(C)CC(Cl)C1F
InChIInChI=1S/C8H12ClF/c1-5-3-6(2)8(10)7(9)4-5/h3,5,7-8H,4H2,1-2H3
InChIKeyLEUFMAQBKBEKJR-UHFFFAOYSA-N
MW162.63 g/mol
LogP2.92
Rot. Bonds

About 5-chloro-6-fluoro-1,3-dimethylcyclohexene

5-chloro-6-fluoro-1,3-dimethylcyclohexene (PubChem CID 123801159) has the molecular formula C8H12ClF and a molecular weight of 162.63 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1,3-dimethylcyclohexene.

Molecular Properties

Compound Name5-chloro-6-fluoro-1,3-dimethylcyclohexene
PubChem CID123801159
Molecular FormulaC8H12ClF
Molecular Weight162.63 g/mol
Exact Mass162.06
IUPAC Name5-chloro-6-fluoro-1,3-dimethylcyclohexene
SMILESCC1=CC(C)CC(Cl)C1F
InChIInChI=1S/C8H12ClF/c1-5-3-6(2)8(10)7(9)4-5/h3,5,7-8H,4H2,1-2H3
InChIKeyLEUFMAQBKBEKJR-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.63
LogP ≤ 52.92
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 5-chloro-6-fluoro-1,3-dimethylcyclohexene?
The IUPAC name of 5-chloro-6-fluoro-1,3-dimethylcyclohexene (CID 123801159) is 5-chloro-6-fluoro-1,3-dimethylcyclohexene.
What is the SMILES notation for 5-chloro-6-fluoro-1,3-dimethylcyclohexene?
The canonical SMILES for 5-chloro-6-fluoro-1,3-dimethylcyclohexene is CC1=CC(C)CC(Cl)C1F.
What is the InChIKey of 5-chloro-6-fluoro-1,3-dimethylcyclohexene?
The InChIKey is LEUFMAQBKBEKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF/c1-5-3-6(2)8(10)7(9)4-5/h3,5,7-8H,4H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-1,3-dimethylcyclohexene?
5-chloro-6-fluoro-1,3-dimethylcyclohexene has a molecular weight of 162.63 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1,3-dimethylcyclohexene is sourced from PubChem (CID 123801159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).