4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C9H13F3N2O2 — CID 66783899

IUPAC4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCNCC2)CN1C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)14-6-8(16-5-7(14)15)1-3-13-4-2-8/h13H,1-6H2
InChIKeyWTOHTWGIGURHFF-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.49
Rot. Bonds

About 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 66783899) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID66783899
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCNCC2)CN1C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)14-6-8(16-5-7(14)15)1-3-13-4-2-8/h13H,1-6H2
InChIKeyWTOHTWGIGURHFF-UHFFFAOYSA-N
XLogP0.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 66783899) is 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCNCC2)CN1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WTOHTWGIGURHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)14-6-8(16-5-7(14)15)1-3-13-4-2-8/h13H,1-6H2.
What are the key properties of 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 238.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 66783899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).