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

C11H13F3N2O3 — CID 157042484

IUPAC3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)7-3-9(15)10(17)16(4-7)5-8-6-18-1-2-19-8/h3-4,8H,1-2,5-6,15H2
InChIKeyIGMIROJBMUQIKW-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.86
Rot. Bonds2

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

3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042484) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042484
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)7-3-9(15)10(17)16(4-7)5-8-6-18-1-2-19-8/h3-4,8H,1-2,5-6,15H2
InChIKeyIGMIROJBMUQIKW-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one (CID 157042484) is 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one is Nc1cc(C(F)(F)F)cn(CC2COCCO2)c1=O.
What is the InChIKey of 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is IGMIROJBMUQIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)7-3-9(15)10(17)16(4-7)5-8-6-18-1-2-19-8/h3-4,8H,1-2,5-6,15H2.
What are the key properties of 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one?
3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 278.23 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).