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

C12H17F2NO2 — CID 167650201

IUPAC2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(F)(F)C(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H17F2NO2/c1-12(13,14)10(16)3-2-9-11(17)8-4-6-15(9)7-5-8/h8-9H,2-7H2,1H3
InChIKeyQLSIVCUWUUSAKL-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.65
Rot. Bonds4

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

2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 167650201) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID167650201
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(F)(F)C(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H17F2NO2/c1-12(13,14)10(16)3-2-9-11(17)8-4-6-15(9)7-5-8/h8-9H,2-7H2,1H3
InChIKeyQLSIVCUWUUSAKL-UHFFFAOYSA-N
XLogP1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one (CID 167650201) is 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one is CC(F)(F)C(=O)CCC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is QLSIVCUWUUSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-12(13,14)10(16)3-2-9-11(17)8-4-6-15(9)7-5-8/h8-9H,2-7H2,1H3.
What are the key properties of 2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(4,4-difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 245.27 g/mol, XLogP of 1.65, 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-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 167650201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).