ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one

C13H11F4NO3 — CID 145385008

IUPACethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one
SMILESCC.O=C1OC(c2ccc(F)cc2)=NC1C(=O)C(F)(F)F
InChIInChI=1S/C11H5F4NO3.C2H6/c12-6-3-1-5(2-4-6)9-16-7(10(18)19-9)8(17)11(13,14)15;1-2/h1-4,7H;1-2H3
InChIKeySJOJDOOQXOGGNI-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.66
Rot. Bonds2

About ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one

ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one (PubChem CID 145385008) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Nameethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one
PubChem CID145385008
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Nameethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one
SMILESCC.O=C1OC(c2ccc(F)cc2)=NC1C(=O)C(F)(F)F
InChIInChI=1S/C11H5F4NO3.C2H6/c12-6-3-1-5(2-4-6)9-16-7(10(18)19-9)8(17)11(13,14)15;1-2/h1-4,7H;1-2H3
InChIKeySJOJDOOQXOGGNI-UHFFFAOYSA-N
XLogP2.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one?
The IUPAC name of ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one (CID 145385008) is ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one is CC.O=C1OC(c2ccc(F)cc2)=NC1C(=O)C(F)(F)F.
What is the InChIKey of ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one?
The InChIKey is SJOJDOOQXOGGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4NO3.C2H6/c12-6-3-1-5(2-4-6)9-16-7(10(18)19-9)8(17)11(13,14)15;1-2/h1-4,7H;1-2H3.
What are the key properties of ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one?
ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one has a molecular weight of 305.23 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 145385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).