3,6-difluorocyclohexa-1,4-diene

C6H6F2 — CID 12676453

IUPAC3,6-difluorocyclohexa-1,4-diene
SMILESFC1C=CC(F)C=C1
InChIInChI=1S/C6H6F2/c7-5-1-2-6(8)4-3-5/h1-6H
InChIKeyWWQWOZUFMQAFDQ-UHFFFAOYSA-N
MW116.11 g/mol
LogP1.79
Rot. Bonds

About 3,6-difluorocyclohexa-1,4-diene

3,6-difluorocyclohexa-1,4-diene (PubChem CID 12676453) has the molecular formula C6H6F2 and a molecular weight of 116.11 g/mol. Its IUPAC name is 3,6-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-difluorocyclohexa-1,4-diene
PubChem CID12676453
Molecular FormulaC6H6F2
Molecular Weight116.11 g/mol
Exact Mass116.04
IUPAC Name3,6-difluorocyclohexa-1,4-diene
SMILESFC1C=CC(F)C=C1
InChIInChI=1S/C6H6F2/c7-5-1-2-6(8)4-3-5/h1-6H
InChIKeyWWQWOZUFMQAFDQ-UHFFFAOYSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.11
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluorocyclohexa-1,4-diene?
The IUPAC name of 3,6-difluorocyclohexa-1,4-diene (CID 12676453) is 3,6-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 3,6-difluorocyclohexa-1,4-diene?
The canonical SMILES for 3,6-difluorocyclohexa-1,4-diene is FC1C=CC(F)C=C1.
What is the InChIKey of 3,6-difluorocyclohexa-1,4-diene?
The InChIKey is WWQWOZUFMQAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2/c7-5-1-2-6(8)4-3-5/h1-6H.
What are the key properties of 3,6-difluorocyclohexa-1,4-diene?
3,6-difluorocyclohexa-1,4-diene has a molecular weight of 116.11 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 12676453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).