1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one

C14H14F3NO2 — CID 167831216

IUPAC1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)CC(=O)C=C(n2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C14H14F3NO2/c1-13(2)7-9(6-10(19)8-13)18-5-3-4-11(12(18)20)14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyFOIJLZOQHSCMPN-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.10
Rot. Bonds1

About 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one

1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one (PubChem CID 167831216) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one
PubChem CID167831216
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)CC(=O)C=C(n2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C14H14F3NO2/c1-13(2)7-9(6-10(19)8-13)18-5-3-4-11(12(18)20)14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyFOIJLZOQHSCMPN-UHFFFAOYSA-N
XLogP3.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexa-1,5-dien-1-yl-5-(2,2,2-trifluoroacetyl)-3,4-dihydropyridin-2-one
CID 70875978
1-(8-acetyl-7-ethyl-4,4-dimethyl-3,5-dihydro-2H-cyclohepta[b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 144086527
3-Ethyl-4,6-dimethyl-1-[3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]butyl]pyridin-2-one
CID 167006043
1-(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)pyridin-2(1H)-one
CID 339625
1-(5-Oxohexyl)-5-(trifluoromethyl)pyridin-2-one
CID 55171290
1-(2,2-difluoroethyl)-7,8-dihydro-6H-quinoline-2,5-dione
CID 81104270
1-(2,2,2-trifluoroethyl)-7,8-dihydro-6H-quinoline-2,5-dione
CID 81104411
1-(3,3,3-trifluoropropyl)-7,8-dihydro-6H-quinoline-2,5-dione
CID 81104970
(7S)-1-methyl-7-(trifluoromethyl)-7,8-dihydro-6H-quinoline-2,5-dione
CID 97036574
(7R)-1-methyl-7-(trifluoromethyl)-7,8-dihydro-6H-quinoline-2,5-dione
CID 97036575
(7S)-7-(difluoromethyl)-1-methyl-7,8-dihydro-6H-quinoline-2,5-dione
CID 99986301
(7R)-7-(difluoromethyl)-1-methyl-7,8-dihydro-6H-quinoline-2,5-dione
CID 99986306

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one (CID 167831216) is 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one is CC1(C)CC(=O)C=C(n2cccc(C(F)(F)F)c2=O)C1.
What is the InChIKey of 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is FOIJLZOQHSCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-13(2)7-9(6-10(19)8-13)18-5-3-4-11(12(18)20)14(15,16)17/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one?
1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 285.26 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-oxocyclohexen-1-yl)-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 167831216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).