1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene

C8H9Cl2F — CID 91129018

IUPAC1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene
SMILESCCC1C=C(F)C=C(Cl)C1Cl
InChIInChI=1S/C8H9Cl2F/c1-2-5-3-6(11)4-7(9)8(5)10/h3-5,8H,2H2,1H3
InChIKeyGMHOJVFFAPPHJF-UHFFFAOYSA-N
MW195.06 g/mol
LogP3.61
Rot. Bonds1

About 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene

1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene (PubChem CID 91129018) has the molecular formula C8H9Cl2F and a molecular weight of 195.06 g/mol. Its IUPAC name is 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene
PubChem CID91129018
Molecular FormulaC8H9Cl2F
Molecular Weight195.06 g/mol
Exact Mass194.01
IUPAC Name1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene
SMILESCCC1C=C(F)C=C(Cl)C1Cl
InChIInChI=1S/C8H9Cl2F/c1-2-5-3-6(11)4-7(9)8(5)10/h3-5,8H,2H2,1H3
InChIKeyGMHOJVFFAPPHJF-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene 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 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene?
The IUPAC name of 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene (CID 91129018) is 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene is CCC1C=C(F)C=C(Cl)C1Cl.
What is the InChIKey of 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene?
The InChIKey is GMHOJVFFAPPHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F/c1-2-5-3-6(11)4-7(9)8(5)10/h3-5,8H,2H2,1H3.
What are the key properties of 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene?
1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene has a molecular weight of 195.06 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 91129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).