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

C11H15F2NO2 — CID 163504003

IUPAC2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C(CCC1C(=O)C2CCN1CC2)C(F)F
InChIInChI=1S/C11H15F2NO2/c12-11(13)9(15)2-1-8-10(16)7-3-5-14(8)6-4-7/h7-8,11H,1-6H2
InChIKeyCXBIKCREGRPKFG-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.26
Rot. Bonds4

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

2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 163504003) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID163504003
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C(CCC1C(=O)C2CCN1CC2)C(F)F
InChIInChI=1S/C11H15F2NO2/c12-11(13)9(15)2-1-8-10(16)7-3-5-14(8)6-4-7/h7-8,11H,1-6H2
InChIKeyCXBIKCREGRPKFG-UHFFFAOYSA-N
XLogP1.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (CID 163504003) is 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is O=C(CCC1C(=O)C2CCN1CC2)C(F)F.
What is the InChIKey of 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CXBIKCREGRPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c12-11(13)9(15)2-1-8-10(16)7-3-5-14(8)6-4-7/h7-8,11H,1-6H2.
What are the key properties of 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 231.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 163504003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).