5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C9H8F2O2 — CID 15365724

IUPAC5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(F)F)=CC1=O
InChIInChI=1S/C9H8F2O2/c1-4-5(2)8(13)6(9(10)11)3-7(4)12/h3,9H,1-2H3
InChIKeyOFHFGRAOZXDIJN-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.67
Rot. Bonds1

About 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15365724) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15365724
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(F)F)=CC1=O
InChIInChI=1S/C9H8F2O2/c1-4-5(2)8(13)6(9(10)11)3-7(4)12/h3,9H,1-2H3
InChIKeyOFHFGRAOZXDIJN-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.67
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'}

Analyze 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione 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-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 15365724) is 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(F)F)=CC1=O.
What is the InChIKey of 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OFHFGRAOZXDIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-4-5(2)8(13)6(9(10)11)3-7(4)12/h3,9H,1-2H3.
What are the key properties of 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 186.16 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15365724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).