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

C8H9F3O3 — CID 23272727

IUPAC3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
SMILESCC1OC(C(F)(F)F)=CC(=O)C1(C)O
InChIInChI=1S/C8H9F3O3/c1-4-7(2,13)5(12)3-6(14-4)8(9,10)11/h3-4,13H,1-2H3
InChIKeyTWINHWCGDQKJOE-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.17
Rot. Bonds

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

3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one (PubChem CID 23272727) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
PubChem CID23272727
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
SMILESCC1OC(C(F)(F)F)=CC(=O)C1(C)O
InChIInChI=1S/C8H9F3O3/c1-4-7(2,13)5(12)3-6(14-4)8(9,10)11/h3-4,13H,1-2H3
InChIKeyTWINHWCGDQKJOE-UHFFFAOYSA-N
XLogP1.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H-Pyran-4-one, 2,3-dihydro-3-hydroxy-3-methyl-6-(trifluoromethyl)-
CID 12311761
4H-Pyran-4-one, 6-(heptafluoropropyl)-2,3-dihydro-3-hydroxy-3-methyl-
CID 11066365
4H-Pyran-4-one, 2,3-dihydro-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-
CID 12311762
3-Hydroxy-2-methyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
CID 23262941
[2,3-dimethyl-4-oxo-6-(trifluoromethyl)-2H-pyran-3-yl] acetate
CID 23272937
4-(3,3-Difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 151239880

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The IUPAC name of 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one (CID 23272727) is 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one.
What is the SMILES notation for 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The canonical SMILES for 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one is CC1OC(C(F)(F)F)=CC(=O)C1(C)O.
What is the InChIKey of 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The InChIKey is TWINHWCGDQKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-4-7(2,13)5(12)3-6(14-4)8(9,10)11/h3-4,13H,1-2H3.
What are the key properties of 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one has a molecular weight of 210.15 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one is sourced from PubChem (CID 23272727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).