6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene

C8H11FO2 — CID 173030249

IUPAC6-fluoro-1,6-dimethoxycyclohexa-1,4-diene
SMILESCOC1=CCC=CC1(OC)F
InChIInChI=1S/C8H11FO2/c1-10-7-5-3-4-6-8(7,9)11-2/h4-6H,3H2,1-2H3
InChIKeyAFHCQFXATBJCTE-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.50
Rot. Bonds2

About 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene

6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene (PubChem CID 173030249) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 6-fluoro-1,6-dimethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene
PubChem CID173030249
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name6-fluoro-1,6-dimethoxycyclohexa-1,4-diene
SMILESCOC1=CCC=CC1(OC)F
InChIInChI=1S/C8H11FO2/c1-10-7-5-3-4-6-8(7,9)11-2/h4-6H,3H2,1-2H3
InChIKeyAFHCQFXATBJCTE-UHFFFAOYSA-N
XLogP1.50
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity198

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-Fluoro-1,6-dimethoxycyclohexa-1,4-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 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene?
The IUPAC name of 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene (CID 173030249) is 6-fluoro-1,6-dimethoxycyclohexa-1,4-diene.
What is the SMILES notation for 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene?
The canonical SMILES for 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene is COC1=CCC=CC1(OC)F.
What is the InChIKey of 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene?
The InChIKey is AFHCQFXATBJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-10-7-5-3-4-6-8(7,9)11-2/h4-6H,3H2,1-2H3.
What are the key properties of 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene?
6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene has a molecular weight of 158.17 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Fluoro-1,6-dimethoxycyclohexa-1,4-diene is sourced from PubChem (CID 173030249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).