4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C11H8F9NO5 — CID 87930081

IUPAC4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCC(C)C1=NC(C(F)(F)F)OC1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F3NO2.C4F6O3/c1-3(2)4-5(12)13-6(11-4)7(8,9)10;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6H,1-2H3;
InChIKeyOKWGSDXVZQVGBS-UHFFFAOYSA-N
MW405.17 g/mol
LogP2.71
Rot. Bonds1

About 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 87930081) has the molecular formula C11H8F9NO5 and a molecular weight of 405.17 g/mol. Its IUPAC name is 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID87930081
Molecular FormulaC11H8F9NO5
Molecular Weight405.17 g/mol
Exact Mass405.03
IUPAC Name4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCC(C)C1=NC(C(F)(F)F)OC1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F3NO2.C4F6O3/c1-3(2)4-5(12)13-6(11-4)7(8,9)10;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6H,1-2H3;
InChIKeyOKWGSDXVZQVGBS-UHFFFAOYSA-N
XLogP2.71
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 87930081) is 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CC(C)C1=NC(C(F)(F)F)OC1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is OKWGSDXVZQVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2.C4F6O3/c1-3(2)4-5(12)13-6(11-4)7(8,9)10;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6H,1-2H3;.
What are the key properties of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 405.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87930081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).