5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one

C11H15F4NO3 — CID 165145396

IUPAC5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)C(F)(F)CN1CC2(F)F
InChIInChI=1S/C11H15F4NO3/c1-8-7(18)9(5-17,6-19-2)16(3-10(8,12)13)4-11(8,14)15/h17H,3-6H2,1-2H3
InChIKeyGGNGBMWUGCMNBM-UHFFFAOYSA-N
MW285.24 g/mol
LogP0.54
Rot. Bonds3

About 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one

5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145396) has the molecular formula C11H15F4NO3 and a molecular weight of 285.24 g/mol. Its IUPAC name is 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145396
Molecular FormulaC11H15F4NO3
Molecular Weight285.24 g/mol
Exact Mass285.10
IUPAC Name5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)C(F)(F)CN1CC2(F)F
InChIInChI=1S/C11H15F4NO3/c1-8-7(18)9(5-17,6-19-2)16(3-10(8,12)13)4-11(8,14)15/h17H,3-6H2,1-2H3
InChIKeyGGNGBMWUGCMNBM-UHFFFAOYSA-N
XLogP0.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 165145396) is 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2(C)C(F)(F)CN1CC2(F)F.
What is the InChIKey of 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is GGNGBMWUGCMNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4NO3/c1-8-7(18)9(5-17,6-19-2)16(3-10(8,12)13)4-11(8,14)15/h17H,3-6H2,1-2H3.
What are the key properties of 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 285.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetrafluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).