3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one

C16H22F3NO3 — CID 157042399

IUPAC3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)11-7-10(16(17,18)19)8-20(14(11)21)12-9-23-6-5-13(12)22-4/h7-8,12-13H,5-6,9H2,1-4H3
InChIKeyKAQGBZYSAJCUHH-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.14
Rot. Bonds2

About 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one

3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042399) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042399
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCOC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)11-7-10(16(17,18)19)8-20(14(11)21)12-9-23-6-5-13(12)22-4/h7-8,12-13H,5-6,9H2,1-4H3
InChIKeyKAQGBZYSAJCUHH-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethane;1-(4-methoxyoxan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041539
3-Tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
CID 157042121
3-Tert-butyl-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyridin-2-one
CID 157042519
1-(Oxan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 164560058
3-Methyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 169959735
3-Tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 170109527
1-(4-Methoxyoxan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041540
3-Tert-butyl-5-cyclopropyl-1-(oxan-3-yl)pyridin-2-one
CID 157042397

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (CID 157042399) is 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is COC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KAQGBZYSAJCUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-15(2,3)11-7-10(16(17,18)19)8-20(14(11)21)12-9-23-6-5-13(12)22-4/h7-8,12-13H,5-6,9H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 333.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methoxyoxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).