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

C17H20F3NO2 — CID 56873253

IUPAC9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CCC2(CCCO2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-4-1-3-13(11-14)12-21-9-8-16(6-2-10-23-16)7-5-15(21)22/h1,3-4,11H,2,5-10,12H2
InChIKeyQYHWBJOXNXZVNN-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.77
Rot. Bonds2

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

9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 56873253) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID56873253
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CCC2(CCCO2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-4-1-3-13(11-14)12-21-9-8-16(6-2-10-23-16)7-5-15(21)22/h1,3-4,11H,2,5-10,12H2
InChIKeyQYHWBJOXNXZVNN-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 56873253) is 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CCC2(CCCO2)CCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is QYHWBJOXNXZVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c18-17(19,20)14-4-1-3-13(11-14)12-21-9-8-16(6-2-10-23-16)7-5-15(21)22/h1,3-4,11H,2,5-10,12H2.
What are the key properties of 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 327.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 56873253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).