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

C8H9F3O2 — CID 15312547

IUPAC3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
SMILESCC1(C)COC(C(F)(F)F)=CC1=O
InChIInChI=1S/C8H9F3O2/c1-7(2)4-13-6(3-5(7)12)8(9,10)11/h3H,4H2,1-2H3
InChIKeySVSVWNJMXQWSHO-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.06
Rot. Bonds

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

3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one (PubChem CID 15312547) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
PubChem CID15312547
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
SMILESCC1(C)COC(C(F)(F)F)=CC1=O
InChIInChI=1S/C8H9F3O2/c1-7(2)4-13-6(3-5(7)12)8(9,10)11/h3H,4H2,1-2H3
InChIKeySVSVWNJMXQWSHO-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethoxy-4,4-dimethylcyclobut-2-en-1-one
CID 85822538
6-Trifluoromethyl-2,3-dihydro-4-pyrone
CID 129814892
(Z)-6,6,7,7,8,8,8-heptafluoro-5-methoxy-2,2-dimethyloct-4-en-3-one
CID 59927458
6,6,6-Trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one
CID 123365984
(Z)-1,1-difluoro-5-methoxy-2,6,6-trimethyloct-4-en-3-one
CID 156291130
(Z)-7,7,7-trifluoro-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-one
CID 166897023
3,3-dimethyl-6-(1,1,2,2-tetrafluoroethyl)-2H-pyran-4-one
CID 15312549
6-(difluoromethyl)-3,3-dimethyl-2H-pyran-4-one
CID 15312551
3-Ethoxy-4,4-bis(trifluoromethyl)cyclobut-2-en-1-one
CID 101337502
(Z)-6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one
CID 162588679
3,3-dimethyl-6-(3-methylpentan-3-yl)-2H-pyran-4-one
CID 177001506
6-Tert-butyl-3-methyl-2,3-dihydropyran-4-one
CID 101263303

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The IUPAC name of 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one (CID 15312547) is 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one.
What is the SMILES notation for 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The canonical SMILES for 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one is CC1(C)COC(C(F)(F)F)=CC1=O.
What is the InChIKey of 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
The InChIKey is SVSVWNJMXQWSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-7(2)4-13-6(3-5(7)12)8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one?
3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one has a molecular weight of 194.15 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one is sourced from PubChem (CID 15312547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).