3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane

C11H17ClF3NO — CID 63763821

IUPAC3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H17ClF3NO/c12-8-5-9-1-2-10(6-8)16(9)3-4-17-7-11(13,14)15/h8-10H,1-7H2
InChIKeyOSMAFELOPDOKAS-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.80
Rot. Bonds4

About 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane

3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 63763821) has the molecular formula C11H17ClF3NO and a molecular weight of 271.71 g/mol. Its IUPAC name is 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID63763821
Molecular FormulaC11H17ClF3NO
Molecular Weight271.71 g/mol
Exact Mass271.10
IUPAC Name3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H17ClF3NO/c12-8-5-9-1-2-10(6-8)16(9)3-4-17-7-11(13,14)15/h8-10H,1-7H2
InChIKeyOSMAFELOPDOKAS-UHFFFAOYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane (CID 63763821) is 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane is FC(F)(F)COCCN1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is OSMAFELOPDOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO/c12-8-5-9-1-2-10(6-8)16(9)3-4-17-7-11(13,14)15/h8-10H,1-7H2.
What are the key properties of 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane?
3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 271.71 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63763821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).