3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid

C11H17F3N2O3 — CID 118705210

IUPAC3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CCN1
InChIInChI=1S/C9H16N2O.C2HF3O2/c12-8-7-9(3-6-11-8)1-4-10-5-2-9;3-2(4,5)1(6)7/h10H,1-7H2,(H,11,12);(H,6,7)
InChIKeyUNPHVIAXUMVJHN-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.90
Rot. Bonds

About 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid

3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118705210) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID118705210
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CCN1
InChIInChI=1S/C9H16N2O.C2HF3O2/c12-8-7-9(3-6-11-8)1-4-10-5-2-9;3-2(4,5)1(6)7/h10H,1-7H2,(H,11,12);(H,6,7)
InChIKeyUNPHVIAXUMVJHN-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid (CID 118705210) is 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC2(CCNCC2)CCN1.
What is the InChIKey of 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is UNPHVIAXUMVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C2HF3O2/c12-8-7-9(3-6-11-8)1-4-10-5-2-9;3-2(4,5)1(6)7/h10H,1-7H2,(H,11,12);(H,6,7).
What are the key properties of 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid?
3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 282.26 g/mol, XLogP of 0.90, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazaspiro[5.5]undecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118705210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).