5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

C12H18F3NO2 — CID 171950150

IUPAC5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)C1CC2COCC(C1)N2
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)3-1-2-11(17)8-4-9-6-18-7-10(5-8)16-9/h8-10,16H,1-7H2
InChIKeyCQYSBUUYYKPTDM-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.06
Rot. Bonds4

About 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one

5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (PubChem CID 171950150) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
PubChem CID171950150
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)C1CC2COCC(C1)N2
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)3-1-2-11(17)8-4-9-6-18-7-10(5-8)16-9/h8-10,16H,1-7H2
InChIKeyCQYSBUUYYKPTDM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one (CID 171950150) is 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is O=C(CCCC(F)(F)F)C1CC2COCC(C1)N2.
What is the InChIKey of 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
The InChIKey is CQYSBUUYYKPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)3-1-2-11(17)8-4-9-6-18-7-10(5-8)16-9/h8-10,16H,1-7H2.
What are the key properties of 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one?
5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one has a molecular weight of 265.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one is sourced from PubChem (CID 171950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).