1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one

C12H16F3NO — CID 90164932

IUPAC1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(=O)n(CC(C)(C)C)c1
InChIInChI=1S/C12H16F3NO/c1-8-5-9(12(13,14)15)10(17)16(6-8)7-11(2,3)4/h5-6H,7H2,1-4H3
InChIKeyKLAUFWWYILZKKM-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.22
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one

1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one (PubChem CID 90164932) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one
PubChem CID90164932
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(=O)n(CC(C)(C)C)c1
InChIInChI=1S/C12H16F3NO/c1-8-5-9(12(13,14)15)10(17)16(6-8)7-11(2,3)4/h5-6H,7H2,1-4H3
InChIKeyKLAUFWWYILZKKM-UHFFFAOYSA-N
XLogP3.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one (CID 90164932) is 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one is Cc1cc(C(F)(F)F)c(=O)n(CC(C)(C)C)c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is KLAUFWWYILZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8-5-9(12(13,14)15)10(17)16(6-8)7-11(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one?
1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 247.26 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-methyl-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 90164932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).