3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one

C11H6F3NO3 — CID 10611143

IUPAC3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one
SMILESO=C(n1oc(=O)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)10(17)15-8(6-9(16)18-15)7-4-2-1-3-5-7/h1-6H
InChIKeyOKKXJQUGEMAERH-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.31
Rot. Bonds1

About 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one

3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one (PubChem CID 10611143) has the molecular formula C11H6F3NO3 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one
PubChem CID10611143
Molecular FormulaC11H6F3NO3
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one
SMILESO=C(n1oc(=O)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)10(17)15-8(6-9(16)18-15)7-4-2-1-3-5-7/h1-6H
InChIKeyOKKXJQUGEMAERH-UHFFFAOYSA-N
XLogP2.31
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one?
The IUPAC name of 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one (CID 10611143) is 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one.
What is the SMILES notation for 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one?
The canonical SMILES for 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one is O=C(n1oc(=O)cc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one?
The InChIKey is OKKXJQUGEMAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3/c12-11(13,14)10(17)15-8(6-9(16)18-15)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one?
3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one has a molecular weight of 257.17 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2,2,2-trifluoroacetyl)-1,2-oxazol-5-one is sourced from PubChem (CID 10611143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).