9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

C12H18F3NO2 — CID 55261850

IUPAC9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)8-18-5-4-16-9-2-1-3-10(16)7-11(17)6-9/h9-10H,1-8H2
InChIKeyPJDACROCYUQTHL-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.15
Rot. Bonds4

About 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 55261850) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID55261850
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)8-18-5-4-16-9-2-1-3-10(16)7-11(17)6-9/h9-10H,1-8H2
InChIKeyPJDACROCYUQTHL-UHFFFAOYSA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(2,2,2-Trifluoro-ethyl)-9-aza-bicyclo[3.3.1]nonan-3-one
CID 62714827
9-(3,3,3-Trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 63227668
1-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-2-yl]propan-2-one
CID 79537548
1-[1-[2-(Trifluoromethoxy)ethyl]piperidin-2-yl]propan-2-one
CID 79538618
9-[2-(2,2-Difluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 105908821
9-(4,4,4-Trifluorobutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 105927871
9-(5,5,5-Trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 113328112
9-(2,2-Difluoroethyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 115408731
9-(4,4,4-Trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 115522276
9-(1,1-Difluoropropan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 130948188
9-(3,3-Difluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 131118476
ethyl 2-[(1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]acetate
CID 21785100

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 55261850) is 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2CCOCC(F)(F)F.
What is the InChIKey of 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is PJDACROCYUQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)8-18-5-4-16-9-2-1-3-10(16)7-11(17)6-9/h9-10H,1-8H2.
What are the key properties of 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 265.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2,2-trifluoroethoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 55261850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).