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

C9H13F3N2O — CID 178099084

IUPAC4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCCN1C(=O)N(CC(F)(F)F)CC12CC2
InChIInChI=1S/C9H13F3N2O/c1-2-14-7(15)13(6-9(10,11)12)5-8(14)3-4-8/h2-6H2,1H3
InChIKeySXRQSXCOOVWCTP-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.84
Rot. Bonds2

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

4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 178099084) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID178099084
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCCN1C(=O)N(CC(F)(F)F)CC12CC2
InChIInChI=1S/C9H13F3N2O/c1-2-14-7(15)13(6-9(10,11)12)5-8(14)3-4-8/h2-6H2,1H3
InChIKeySXRQSXCOOVWCTP-UHFFFAOYSA-N
XLogP1.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one (CID 178099084) is 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one is CCN1C(=O)N(CC(F)(F)F)CC12CC2.
What is the InChIKey of 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is SXRQSXCOOVWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-14-7(15)13(6-9(10,11)12)5-8(14)3-4-8/h2-6H2,1H3.
What are the key properties of 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 222.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 178099084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).