2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione

C12H12F2O2 — CID 138984813

IUPAC2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCC(F)(F)CC2)=C1
InChIInChI=1S/C12H12F2O2/c13-12(14)5-3-8(4-6-12)10-7-9(15)1-2-11(10)16/h1-2,7-8H,3-6H2
InChIKeyGUIXXARDELWIRD-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.45
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione

2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 138984813) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID138984813
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCC(F)(F)CC2)=C1
InChIInChI=1S/C12H12F2O2/c13-12(14)5-3-8(4-6-12)10-7-9(15)1-2-11(10)16/h1-2,7-8H,3-6H2
InChIKeyGUIXXARDELWIRD-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione (CID 138984813) is 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C2CCC(F)(F)CC2)=C1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GUIXXARDELWIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14)5-3-8(4-6-12)10-7-9(15)1-2-11(10)16/h1-2,7-8H,3-6H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione?
2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 226.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138984813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).