6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one

C8H10F2O2 — CID 130031554

IUPAC6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(F)F)O1
InChIInChI=1S/C8H10F2O2/c1-8(2)4-5(11)3-6(12-8)7(9)10/h3,7H,4H2,1-2H3
InChIKeyCFCILPSNYKVONA-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.90
Rot. Bonds1

About 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one

6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one (PubChem CID 130031554) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one
PubChem CID130031554
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(F)F)O1
InChIInChI=1S/C8H10F2O2/c1-8(2)4-5(11)3-6(12-8)7(9)10/h3,7H,4H2,1-2H3
InChIKeyCFCILPSNYKVONA-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one 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-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one (CID 130031554) is 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(F)F)O1.
What is the InChIKey of 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is CFCILPSNYKVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-8(2)4-5(11)3-6(12-8)7(9)10/h3,7H,4H2,1-2H3.
What are the key properties of 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one?
6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 176.16 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 130031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).