3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane

C15H27F3N2O — CID 64841022

IUPAC3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCCC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1
InChIInChI=1S/C15H27F3N2O/c1-2-13-10-20(8-9-21-12-15(16,17)18)14(11-19-13)6-4-3-5-7-14/h13,19H,2-12H2,1H3
InChIKeyWDKUDJKFAHILAS-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.95
Rot. Bonds5

About 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane

3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 64841022) has the molecular formula C15H27F3N2O and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
PubChem CID64841022
Molecular FormulaC15H27F3N2O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCCC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1
InChIInChI=1S/C15H27F3N2O/c1-2-13-10-20(8-9-21-12-15(16,17)18)14(11-19-13)6-4-3-5-7-14/h13,19H,2-12H2,1H3
InChIKeyWDKUDJKFAHILAS-UHFFFAOYSA-N
XLogP2.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane (CID 64841022) is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane is CCC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1.
What is the InChIKey of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is WDKUDJKFAHILAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O/c1-2-13-10-20(8-9-21-12-15(16,17)18)14(11-19-13)6-4-3-5-7-14/h13,19H,2-12H2,1H3.
What are the key properties of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 308.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).