2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C15H24F3N3O — CID 118667401

IUPAC2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(CCCCCCCC(F)(F)F)=NC12CCNCC2
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11H2,(H,20,21,22)
InChIKeyOSXZFDYAOQKDJB-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.93
Rot. Bonds7

About 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118667401) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118667401
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC Name2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(CCCCCCCC(F)(F)F)=NC12CCNCC2
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11H2,(H,20,21,22)
InChIKeyOSXZFDYAOQKDJB-UHFFFAOYSA-N
XLogP2.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
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 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118667401) is 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(CCCCCCCC(F)(F)F)=NC12CCNCC2.
What is the InChIKey of 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OSXZFDYAOQKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11H2,(H,20,21,22).
What are the key properties of 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 319.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8,8-trifluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118667401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).