1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone

C9H15FN2O — CID 45110531

IUPAC1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone
SMILESO=C(CF)N1CC2CCC(C1)NC2
InChIInChI=1S/C9H15FN2O/c10-3-9(13)12-5-7-1-2-8(6-12)11-4-7/h7-8,11H,1-6H2
InChIKeyTXFUGUGELZVRGN-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.17
Rot. Bonds1

About 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone

1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone (PubChem CID 45110531) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone
PubChem CID45110531
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone
SMILESO=C(CF)N1CC2CCC(C1)NC2
InChIInChI=1S/C9H15FN2O/c10-3-9(13)12-5-7-1-2-8(6-12)11-4-7/h7-8,11H,1-6H2
InChIKeyTXFUGUGELZVRGN-UHFFFAOYSA-N
XLogP0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110656
[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110657
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110658
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110659
1-(3,6-Diazabicyclo[3.2.2]nonan-6-yl)-2-fluoroethanone
CID 45111089
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111236
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111237
[(1S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111238
[(1S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111239
1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone
CID 58488065
3-Trifluoroacetyl-3,6-diazabicyclo[3.2.1]octane
CID 58488082
1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one
CID 58488089

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone?
The IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone (CID 45110531) is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone?
The canonical SMILES for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone is O=C(CF)N1CC2CCC(C1)NC2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone?
The InChIKey is TXFUGUGELZVRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c10-3-9(13)12-5-7-1-2-8(6-12)11-4-7/h7-8,11H,1-6H2.
What are the key properties of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone?
1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone has a molecular weight of 186.23 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone is sourced from PubChem (CID 45110531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).