4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

C12H8F3NO2 — CID 2732527

IUPAC4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C=C2N=COC2=O)ccc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2/c1-7-4-8(2-3-9(7)12(13,14)15)5-10-11(17)18-6-16-10/h2-6H,1H3
InChIKeyJOIXZCPLGZAGST-UHFFFAOYSA-N
MW255.19 g/mol
LogP2.94
Rot. Bonds1

About 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one

4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2732527) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2732527
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCc1cc(C=C2N=COC2=O)ccc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2/c1-7-4-8(2-3-9(7)12(13,14)15)5-10-11(17)18-6-16-10/h2-6H,1H3
InChIKeyJOIXZCPLGZAGST-UHFFFAOYSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one (CID 2732527) is 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is Cc1cc(C=C2N=COC2=O)ccc1C(F)(F)F.
What is the InChIKey of 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is JOIXZCPLGZAGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-7-4-8(2-3-9(7)12(13,14)15)5-10-11(17)18-6-16-10/h2-6H,1H3.
What are the key properties of 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one?
4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 255.19 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2732527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).