1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

C9H12F3N3O4 — CID 68564691

IUPAC1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(=O)C2(CCNCC2)N1
InChIInChI=1S/C7H11N3O2.C2HF3O2/c11-5-7(10-6(12)9-5)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-4H2,(H2,9,10,11,12);(H,6,7)
InChIKeyBPGDECUNMXAJSE-UHFFFAOYSA-N
MW283.21 g/mol
LogP-0.42
Rot. Bonds

About 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid

1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 68564691) has the molecular formula C9H12F3N3O4 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID68564691
Molecular FormulaC9H12F3N3O4
Molecular Weight283.21 g/mol
Exact Mass283.08
IUPAC Name1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(=O)C2(CCNCC2)N1
InChIInChI=1S/C7H11N3O2.C2HF3O2/c11-5-7(10-6(12)9-5)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-4H2,(H2,9,10,11,12);(H,6,7)
InChIKeyBPGDECUNMXAJSE-UHFFFAOYSA-N
XLogP-0.42
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-(3,3,3-Trifluoropropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 17968196
(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate
CID 68564696
1-Piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 68800454
3-Piperidin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 68800457
1-(2,2,2-Trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 87605832
6-Fluoro-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135240822
6,6-Difluoro-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135240999
6-(Trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135241091
6,6-Difluoro-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 135241337
6-Fluoro-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 135241984
6,6-Difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257161
(5S)-6,6-difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257213

Frequently Asked Questions

What is the IUPAC name of 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid (CID 68564691) is 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC(=O)C2(CCNCC2)N1.
What is the InChIKey of 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BPGDECUNMXAJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.C2HF3O2/c11-5-7(10-6(12)9-5)1-3-8-4-2-7;3-2(4,5)1(6)7/h8H,1-4H2,(H2,9,10,11,12);(H,6,7).
What are the key properties of 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid?
1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 283.21 g/mol, XLogP of -0.42, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68564691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).