ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one

C15H15F6NO5 — CID 145385004

IUPACethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one
SMILESCC.CO.O=C1OC(c2ccc(OC(F)(F)F)cc2)=NC1C(=O)C(F)(F)F
InChIInChI=1S/C12H5F6NO4.C2H6.CH4O/c13-11(14,15)8(20)7-10(21)22-9(19-7)5-1-3-6(4-2-5)23-12(16,17)18;2*1-2/h1-4,7H;1-2H3;2H,1H3
InChIKeyUDCJIIUALBSLDS-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.02
Rot. Bonds3

About ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one

ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one (PubChem CID 145385004) has the molecular formula C15H15F6NO5 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Nameethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one
PubChem CID145385004
Molecular FormulaC15H15F6NO5
Molecular Weight403.28 g/mol
Exact Mass403.09
IUPAC Nameethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one
SMILESCC.CO.O=C1OC(c2ccc(OC(F)(F)F)cc2)=NC1C(=O)C(F)(F)F
InChIInChI=1S/C12H5F6NO4.C2H6.CH4O/c13-11(14,15)8(20)7-10(21)22-9(19-7)5-1-3-6(4-2-5)23-12(16,17)18;2*1-2/h1-4,7H;1-2H3;2H,1H3
InChIKeyUDCJIIUALBSLDS-UHFFFAOYSA-N
XLogP3.02
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one 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 ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one (CID 145385004) is ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one is CC.CO.O=C1OC(c2ccc(OC(F)(F)F)cc2)=NC1C(=O)C(F)(F)F.
What is the InChIKey of ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is UDCJIIUALBSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NO4.C2H6.CH4O/c13-11(14,15)8(20)7-10(21)22-9(19-7)5-1-3-6(4-2-5)23-12(16,17)18;2*1-2/h1-4,7H;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one?
ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 403.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;4-(2,2,2-trifluoroacetyl)-2-[4-(trifluoromethoxy)phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 145385004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).