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

C12H18F3NO3 — CID 165145309

IUPAC2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)CCN1CC2C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10-3-4-16(5-8(10)12(13,14)15)11(6-17,7-19-2)9(10)18/h8,17H,3-7H2,1-2H3
InChIKeyKZTJFJAGLFFFSD-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.84
Rot. Bonds3

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

2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145309) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145309
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCOCC1(CO)C(=O)C2(C)CCN1CC2C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10-3-4-16(5-8(10)12(13,14)15)11(6-17,7-19-2)9(10)18/h8,17H,3-7H2,1-2H3
InChIKeyKZTJFJAGLFFFSD-UHFFFAOYSA-N
XLogP0.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145309) is 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is COCC1(CO)C(=O)C2(C)CCN1CC2C(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is KZTJFJAGLFFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-10-3-4-16(5-8(10)12(13,14)15)11(6-17,7-19-2)9(10)18/h8,17H,3-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 281.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(methoxymethyl)-4-methyl-5-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).