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

C18H16F12N2O7 — CID 87930082

IUPACbis(4-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.CC(C)C1=NC(C(F)(F)F)OC1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C7H8F3NO2.C4F6O3/c2*1-3(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/h2*3,6H,1-2H3;
InChIKeyHAUFTQVHFCCMSP-UHFFFAOYSA-N
MW600.31 g/mol
LogP4.24
Rot. Bonds2

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

bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 87930082) has the molecular formula C18H16F12N2O7 and a molecular weight of 600.31 g/mol. Its IUPAC name is bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID87930082
Molecular FormulaC18H16F12N2O7
Molecular Weight600.31 g/mol
Exact Mass600.08
IUPAC Namebis(4-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.CC(C)C1=NC(C(F)(F)F)OC1=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C7H8F3NO2.C4F6O3/c2*1-3(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/h2*3,6H,1-2H3;
InChIKeyHAUFTQVHFCCMSP-UHFFFAOYSA-N
XLogP4.24
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(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 bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 87930082) is bis(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 bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for bis(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.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 bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is HAUFTQVHFCCMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8F3NO2.C4F6O3/c2*1-3(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/h2*3,6H,1-2H3;.
What are the key properties of bis(4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
bis(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 600.31 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 87930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).