(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate

C6H2F3NO4 — CID 87799549

IUPAC(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccno1
InChIInChI=1S/C6H2F3NO4/c7-6(8,9)5(12)13-4(11)3-1-2-10-14-3/h1-2H
InChIKeyIIROHDNXXOILGC-UHFFFAOYSA-N
MW209.08 g/mol
LogP0.92
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate

(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate (PubChem CID 87799549) has the molecular formula C6H2F3NO4 and a molecular weight of 209.08 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate
PubChem CID87799549
Molecular FormulaC6H2F3NO4
Molecular Weight209.08 g/mol
Exact Mass208.99
IUPAC Name(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccno1
InChIInChI=1S/C6H2F3NO4/c7-6(8,9)5(12)13-4(11)3-1-2-10-14-3/h1-2H
InChIKeyIIROHDNXXOILGC-UHFFFAOYSA-N
XLogP0.92
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate (CID 87799549) is (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1ccno1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate?
The InChIKey is IIROHDNXXOILGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO4/c7-6(8,9)5(12)13-4(11)3-1-2-10-14-3/h1-2H.
What are the key properties of (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate has a molecular weight of 209.08 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1,2-oxazole-5-carboxylate is sourced from PubChem (CID 87799549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).