1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone

C9H13F3N2O — CID 81482887

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-3-6-1-2-7(5-14)13-6/h6-7,13H,1-5H2
InChIKeyIZKFANZSFGSXGV-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.90
Rot. Bonds

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone (PubChem CID 81482887) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
PubChem CID81482887
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-3-6-1-2-7(5-14)13-6/h6-7,13H,1-5H2
InChIKeyIZKFANZSFGSXGV-UHFFFAOYSA-N
XLogP0.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
(1S,6R)-N-cyclopropyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 97381218
1-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119639555
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(4-tert-butylcyclohexyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486762
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methylcyclopropyl)methanone;hydrochloride
CID 119635654
6-bicyclo[3.1.0]hexanyl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635975

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone (CID 81482887) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone is O=C(N1CCC2CCC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is IZKFANZSFGSXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-3-6-1-2-7(5-14)13-6/h6-7,13H,1-5H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 222.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 81482887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).