8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C17H16F3NO3 — CID 57055599

IUPAC8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)N1CCC2(CC1)OC(=O)C=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-11(22)21-7-5-16(6-8-21)14(10-15(23)24-16)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyDMGBLHCZPMQWAE-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.03
Rot. Bonds1

About 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 57055599) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID57055599
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)N1CCC2(CC1)OC(=O)C=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-11(22)21-7-5-16(6-8-21)14(10-15(23)24-16)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyDMGBLHCZPMQWAE-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 57055599) is 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC(=O)N1CCC2(CC1)OC(=O)C=C2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is DMGBLHCZPMQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-11(22)21-7-5-16(6-8-21)14(10-15(23)24-16)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 339.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 57055599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).