1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one

C9H14F3N3O — CID 83897503

IUPAC1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCNCC2)N1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-15-7(16)14-5-8(15)1-3-13-4-2-8/h13H,1-6H2,(H,14,16)
InChIKeyWHYFEDSIIRWMLM-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.70
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 83897503) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID83897503
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCNCC2)N1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-15-7(16)14-5-8(15)1-3-13-4-2-8/h13H,1-6H2,(H,14,16)
InChIKeyWHYFEDSIIRWMLM-UHFFFAOYSA-N
XLogP0.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 83897503) is 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one is O=C1NCC2(CCNCC2)N1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is WHYFEDSIIRWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)6-15-7(16)14-5-8(15)1-3-13-4-2-8/h13H,1-6H2,(H,14,16).
What are the key properties of 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one?
1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 237.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 83897503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).