9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C17H19F4NO2 — CID 56884155

IUPAC9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CCC2(CCCO2)CCN1Cc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C17H19F4NO2/c18-13-4-1-3-12(15(13)17(19,20)21)11-22-9-8-16(6-2-10-24-16)7-5-14(22)23/h1,3-4H,2,5-11H2
InChIKeyWRSPVDJADXPJQR-UHFFFAOYSA-N
MW345.34 g/mol
LogP3.91
Rot. Bonds2

About 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56884155) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56884155
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Name9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CCC2(CCCO2)CCN1Cc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C17H19F4NO2/c18-13-4-1-3-12(15(13)17(19,20)21)11-22-9-8-16(6-2-10-24-16)7-5-14(22)23/h1,3-4H,2,5-11H2
InChIKeyWRSPVDJADXPJQR-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56884155) is 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CCC2(CCCO2)CCN1Cc1cccc(F)c1C(F)(F)F.
What is the InChIKey of 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is WRSPVDJADXPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO2/c18-13-4-1-3-12(15(13)17(19,20)21)11-22-9-8-16(6-2-10-24-16)7-5-14(22)23/h1,3-4H,2,5-11H2.
What are the key properties of 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 345.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56884155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).