8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one

C11H16F3NO2 — CID 63827428

IUPAC8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)7-17-4-3-15-8-1-2-9(15)6-10(16)5-8/h8-9H,1-7H2
InChIKeyAOFVAXODYOUFFK-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.76
Rot. Bonds4

About 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one

8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 63827428) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID63827428
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)7-17-4-3-15-8-1-2-9(15)6-10(16)5-8/h8-9H,1-7H2
InChIKeyAOFVAXODYOUFFK-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one (CID 63827428) is 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2CCOCC(F)(F)F.
What is the InChIKey of 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is AOFVAXODYOUFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)7-17-4-3-15-8-1-2-9(15)6-10(16)5-8/h8-9H,1-7H2.
What are the key properties of 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 251.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 63827428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).