1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane

C16H24F3NO3 — CID 157041906

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C14H18F3NO3.C2H6/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11;1-2/h5-6,9,11H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyZCBCEUCAFLQVFZ-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.43
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane

1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane (PubChem CID 157041906) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
PubChem CID157041906
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O
InChIInChI=1S/C14H18F3NO3.C2H6/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11;1-2/h5-6,9,11H,3-4,7-8H2,1-2H3;1-2H3
InChIKeyZCBCEUCAFLQVFZ-UHFFFAOYSA-N
XLogP3.43
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane with MolForge

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Related Compounds

Ethane;1-(2-methoxyethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041508
Ethane;3-ethyl-1-(2-methoxyethyl)-5-(trifluoromethyl)pyridin-2-one
CID 157041510
Ethane;1-(4-methoxyoxan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041539
Ethane;1-(3-morpholin-4-ylpropyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041812
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
Ethane;1-(oxolan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 164558740
1-(Oxan-3-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 164560058
1-(1,4-Dioxan-2-ylmethyl)-3-methyl-5-(trifluoromethyl)pyridin-2-one
CID 169959734
5-Fluoro-1-(2-methoxyethyl)-3-propan-2-ylpyridin-2-one
CID 178099286
1-(1,4-Dioxan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-one
CID 131963233
1-(2-Methoxyethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 157041509

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane (CID 157041906) is 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane is CC.CC(C)c1cc(C(F)(F)F)cn(CC2COCCO2)c1=O.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The InChIKey is ZCBCEUCAFLQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3.C2H6/c1-9(2)12-5-10(14(15,16)17)6-18(13(12)19)7-11-8-20-3-4-21-11;1-2/h5-6,9,11H,3-4,7-8H2,1-2H3;1-2H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane has a molecular weight of 335.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane is sourced from PubChem (CID 157041906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).