3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one

C15H20F3NO3 — CID 157042121

IUPAC3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)12-6-10(15(16,17)18)7-19(13(12)20)8-11-9-21-4-5-22-11/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyCSDWNMABWDSVSD-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.58
Rot. Bonds2

About 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one

3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042121) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042121
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)12-6-10(15(16,17)18)7-19(13(12)20)8-11-9-21-4-5-22-11/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyCSDWNMABWDSVSD-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one (CID 157042121) is 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one is CC(C)(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O.
What is the InChIKey of 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CSDWNMABWDSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)12-6-10(15(16,17)18)7-19(13(12)20)8-11-9-21-4-5-22-11/h6-7,11H,4-5,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
3-tert-butyl-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 319.32 g/mol, XLogP of 2.58, 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-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).