5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione

C15H16F2O3 — CID 71409192

IUPAC5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2CC(=O)CC(=O)C2)c(OC(F)F)c1
InChIInChI=1S/C15H16F2O3/c1-8-3-9(2)14(13(4-8)20-15(16)17)10-5-11(18)7-12(19)6-10/h3-4,10,15H,5-7H2,1-2H3
InChIKeyRIWHFLBOTMOFKQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.31
Rot. Bonds3

About 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione

5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione (PubChem CID 71409192) has the molecular formula C15H16F2O3 and a molecular weight of 282.29 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione
PubChem CID71409192
Molecular FormulaC15H16F2O3
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2CC(=O)CC(=O)C2)c(OC(F)F)c1
InChIInChI=1S/C15H16F2O3/c1-8-3-9(2)14(13(4-8)20-15(16)17)10-5-11(18)7-12(19)6-10/h3-4,10,15H,5-7H2,1-2H3
InChIKeyRIWHFLBOTMOFKQ-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione (CID 71409192) is 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione is Cc1cc(C)c(C2CC(=O)CC(=O)C2)c(OC(F)F)c1.
What is the InChIKey of 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione?
The InChIKey is RIWHFLBOTMOFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O3/c1-8-3-9(2)14(13(4-8)20-15(16)17)10-5-11(18)7-12(19)6-10/h3-4,10,15H,5-7H2,1-2H3.
What are the key properties of 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione?
5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione has a molecular weight of 282.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4,6-dimethylphenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 71409192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).