4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one

C12H5F6NO2 — CID 12560295

IUPAC4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F6NO2/c13-11(14,15)8(12(16,17)18)7-10(20)21-9(19-7)6-4-2-1-3-5-6/h1-5H
InChIKeyJMMDUQOHLWXBAR-UHFFFAOYSA-N
MW309.17 g/mol
LogP3.37
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one

4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 12560295) has the molecular formula C12H5F6NO2 and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID12560295
Molecular FormulaC12H5F6NO2
Molecular Weight309.17 g/mol
Exact Mass309.02
IUPAC Name4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H5F6NO2/c13-11(14,15)8(12(16,17)18)7-10(20)21-9(19-7)6-4-2-1-3-5-6/h1-5H
InChIKeyJMMDUQOHLWXBAR-UHFFFAOYSA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Oxazolone
CID 1712094
4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
(E)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
CID 1712093
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
4-(3-Fluoro-benzylidene)-2-p-tolyl-4H-oxazol-5-one
CID 1733419
2-(4-Fluoro-phenyl)-4-(3-phenyl-allylidene)-4H-oxazol-5-one
CID 1921332
2-phenyl-4-(1-phenylethylidene)-1,3-oxazol-5(4H)-one
CID 5384655
2-Oxazolin-5-one, 4-(p-fluorobenzylidene)-2-phenyl-
CID 1550109
4-(2,6-Dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 766247
4-Benzal-2-phenyl-5-oxazolone
CID 136663
GNF-Pf-562
CID 569596

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one (CID 12560295) is 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is JMMDUQOHLWXBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NO2/c13-11(14,15)8(12(16,17)18)7-10(20)21-9(19-7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 309.17 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 12560295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).