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

C14H25F3N2O — CID 64846529

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1
InChIInChI=1S/C14H25F3N2O/c1-12-9-19(7-8-20-11-14(15,16)17)13(10-18-12)5-3-2-4-6-13/h12,18H,2-11H2,1H3
InChIKeyKMRPJMJXGAGBHI-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.56
Rot. Bonds4

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

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane (PubChem CID 64846529) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
PubChem CID64846529
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane
SMILESCC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1
InChIInChI=1S/C14H25F3N2O/c1-12-9-19(7-8-20-11-14(15,16)17)13(10-18-12)5-3-2-4-6-13/h12,18H,2-11H2,1H3
InChIKeyKMRPJMJXGAGBHI-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.56
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-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane (CID 64846529) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane is CC1CN(CCOCC(F)(F)F)C2(CCCCC2)CN1.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
The InChIKey is KMRPJMJXGAGBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-12-9-19(7-8-20-11-14(15,16)17)13(10-18-12)5-3-2-4-6-13/h12,18H,2-11H2,1H3.
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane has a molecular weight of 294.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64846529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).