3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one

C13H18F3NO2 — CID 157041819

IUPAC3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)10-7-9(13(14,15)16)8-17(11(10)18)5-6-19-4/h7-8H,5-6H2,1-4H3
InChIKeyZZDLMXDQFBQVRV-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.81
Rot. Bonds3

About 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one

3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157041819) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157041819
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)10-7-9(13(14,15)16)8-17(11(10)18)5-6-19-4/h7-8H,5-6H2,1-4H3
InChIKeyZZDLMXDQFBQVRV-UHFFFAOYSA-N
XLogP2.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one (CID 157041819) is 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one is COCCn1cc(C(F)(F)F)cc(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZZDLMXDQFBQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-12(2,3)10-7-9(13(14,15)16)8-17(11(10)18)5-6-19-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one?
3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 277.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157041819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).