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

C11H17F2NO3 — CID 165145310

IUPAC5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C11H17F2NO3/c1-9-3-4-14(5-11(9,12)13)10(6-15,7-17-2)8(9)16/h15H,3-7H2,1-2H3
InChIKeyFUGQVIKRPLLICQ-UHFFFAOYSA-N
MW249.26 g/mol
LogP0.29
Rot. Bonds3

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

5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145310) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145310
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)CCN1CC2(F)F
InChIInChI=1S/C11H17F2NO3/c1-9-3-4-14(5-11(9,12)13)10(6-15,7-17-2)8(9)16/h15H,3-7H2,1-2H3
InChIKeyFUGQVIKRPLLICQ-UHFFFAOYSA-N
XLogP0.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 165145310) is 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2(C)CCN1CC2(F)F.
What is the InChIKey of 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FUGQVIKRPLLICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-9-3-4-14(5-11(9,12)13)10(6-15,7-17-2)8(9)16/h15H,3-7H2,1-2H3.
What are the key properties of 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one?
5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 249.26 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).