2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one

C11H14F3NO2 — CID 163477890

IUPAC2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCC(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)9(16)2-1-8-10(17)7-3-5-15(8)6-4-7/h7-8H,1-6H2
InChIKeyCCAAYMCXZBIRPG-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.56
Rot. Bonds3

About 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one

2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 163477890) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID163477890
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CCC(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c12-11(13,14)9(16)2-1-8-10(17)7-3-5-15(8)6-4-7/h7-8H,1-6H2
InChIKeyCCAAYMCXZBIRPG-UHFFFAOYSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (CID 163477890) is 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CCC(=O)C(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CCAAYMCXZBIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c12-11(13,14)9(16)2-1-8-10(17)7-3-5-15(8)6-4-7/h7-8H,1-6H2.
What are the key properties of 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 249.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 163477890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).