5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one

C9H13F3N2O — CID 83251449

IUPAC5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCC1NC2(CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-2-6-13-8(3-4-8)7(15)14(6)5-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyCJJXNVOJZPDCSC-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.25
Rot. Bonds2

About 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one

5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83251449) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83251449
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCC1NC2(CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-2-6-13-8(3-4-8)7(15)14(6)5-9(10,11)12/h6,13H,2-5H2,1H3
InChIKeyCJJXNVOJZPDCSC-UHFFFAOYSA-N
XLogP1.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83251449) is 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one is CCC1NC2(CC2)C(=O)N1CC(F)(F)F.
What is the InChIKey of 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is CJJXNVOJZPDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-6-13-8(3-4-8)7(15)14(6)5-9(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one?
5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 222.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83251449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).