2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one

C12H19F2NO3 — CID 165145359

IUPAC2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C12H19F2NO3/c1-3-18-8-11(7-16)9(17)10(2)4-5-15(11)6-12(10,13)14/h16H,3-8H2,1-2H3
InChIKeyKXBUYZABONOEIA-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.68
Rot. Bonds4

About 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one

2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145359) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145359
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C12H19F2NO3/c1-3-18-8-11(7-16)9(17)10(2)4-5-15(11)6-12(10,13)14/h16H,3-8H2,1-2H3
InChIKeyKXBUYZABONOEIA-UHFFFAOYSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 76965201
CID 76965201
CID 165145279
CID 165145279
CID 165145289
CID 165145289
CID 165145309
CID 165145309
CID 165145310
CID 165145310
CID 165145317
CID 165145317
CID 165145323
CID 165145323
CID 165145328
CID 165145328
CID 165145334
CID 165145334
CID 165145347
CID 165145347

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 165145359) is 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is CCOCC1(CO)C(=O)C2(C)CCN1CC2(F)F.
What is the InChIKey of 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is KXBUYZABONOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-3-18-8-11(7-16)9(17)10(2)4-5-15(11)6-12(10,13)14/h16H,3-8H2,1-2H3.
What are the key properties of 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 263.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-5,5-difluoro-2-(hydroxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).