1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one

C9H12F3N3O2 — CID 87605832

IUPAC1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(N1CNC(=O)C12CCNCC2)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)7(17)15-5-14-6(16)8(15)1-3-13-4-2-8/h13H,1-5H2,(H,14,16)
InChIKeySKFIWBRBNGNTRJ-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.41
Rot. Bonds

About 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one

1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 87605832) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID87605832
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(N1CNC(=O)C12CCNCC2)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c10-9(11,12)7(17)15-5-14-6(16)8(15)1-3-13-4-2-8/h13H,1-5H2,(H,14,16)
InChIKeySKFIWBRBNGNTRJ-UHFFFAOYSA-N
XLogP-0.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,8-Triazaspiro(4.5)decane-2,4-dione, 8-methyl-
CID 2302260
1,3,8-Triazaspiro[4.5]decane-2,4-dione
CID 120989
3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione hydrochloride
CID 18931313
5,5-Dimethyl-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 24982466
1-Methyl-1,3,8-triazaspiro(4.5)decan-4-one hydrochloride
CID 74889888
1-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione hydrochloride
CID 153517448
3-Ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118759421
8-Acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 30545070
8-Isobutyryl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109420
1-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 272002
3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931314
1,3,8-Triazaspiro[4.5]decane-2,4-dione, 8-methyl-3-(2-propynyl)-
CID 10198365

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 87605832) is 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C(N1CNC(=O)C12CCNCC2)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is SKFIWBRBNGNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c10-9(11,12)7(17)15-5-14-6(16)8(15)1-3-13-4-2-8/h13H,1-5H2,(H,14,16).
What are the key properties of 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one?
1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 251.21 g/mol, XLogP of -0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 87605832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).