5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene

C9H13Cl2F — CID 175199470

IUPAC5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene
SMILESCC1=CC(C)(F)CC(C)(Cl)C1Cl
InChIInChI=1S/C9H13Cl2F/c1-6-4-8(2,12)5-9(3,11)7(6)10/h4,7H,5H2,1-3H3
InChIKeyVTNCHHJFWVXVIB-UHFFFAOYSA-N
MW211.11 g/mol
LogP3.67
Rot. Bonds

About 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene

5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene (PubChem CID 175199470) has the molecular formula C9H13Cl2F and a molecular weight of 211.11 g/mol. Its IUPAC name is 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene.

Molecular Properties

Compound Name5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene
PubChem CID175199470
Molecular FormulaC9H13Cl2F
Molecular Weight211.11 g/mol
Exact Mass210.04
IUPAC Name5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene
SMILESCC1=CC(C)(F)CC(C)(Cl)C1Cl
InChIInChI=1S/C9H13Cl2F/c1-6-4-8(2,12)5-9(3,11)7(6)10/h4,7H,5H2,1-3H3
InChIKeyVTNCHHJFWVXVIB-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 53.67
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'}

Analyze 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene 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 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene?
The IUPAC name of 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene (CID 175199470) is 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene.
What is the SMILES notation for 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene?
The canonical SMILES for 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene is CC1=CC(C)(F)CC(C)(Cl)C1Cl.
What is the InChIKey of 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene?
The InChIKey is VTNCHHJFWVXVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2F/c1-6-4-8(2,12)5-9(3,11)7(6)10/h4,7H,5H2,1-3H3.
What are the key properties of 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene?
5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene has a molecular weight of 211.11 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-fluoro-1,3,5-trimethylcyclohexene is sourced from PubChem (CID 175199470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).