2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C10H15F3N2O3 — CID 50998535

IUPAC2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CN1
InChIInChI=1S/C8H14N2O.C2HF3O2/c11-7-5-8(6-10-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2,(H,10,11);(H,6,7)
InChIKeyNDPYETUFMCGYFI-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.51
Rot. Bonds

About 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 50998535) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID50998535
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CN1
InChIInChI=1S/C8H14N2O.C2HF3O2/c11-7-5-8(6-10-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2,(H,10,11);(H,6,7)
InChIKeyNDPYETUFMCGYFI-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 50998535) is 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CN1.
What is the InChIKey of 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NDPYETUFMCGYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c11-7-5-8(6-10-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2,(H,10,11);(H,6,7).
What are the key properties of 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 268.23 g/mol, XLogP of 0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50998535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).