2-phenyl-4-(4,4,4-trifluorobutylidene)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 99253
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: FC(F)(F)CC/C=C\1/C(=O)OC(=N1)c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C\CCC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H10F3NO2/c14-13(15,16)8-4-7-10-12(18)19-11(17-10)9-5-2-1-3-6-9/h1-3,5-7H,4,8H2
• InChIKey: OJJSTRZOZBZXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(4,4,4-trifluorobutylidene)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 2-phenyl-4-(4,4,4-trifluorobutylidene)-1,3-oxazol-5-one
• Synonyms: 2-Phenyl-4-[3-(trifluoromethyl)propylidene)-1,3-oxazol-5(4H)-one; 2-Phenyl-4-(4,4,4-trifluorobutylidene)-1,3-oxazol-5(4H)-one

Database IDs

• PubChem SID: 162105253
• PubChem CID: 14394182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.703173
• LogD (pH = 7.4): 3.7031732
• Log P: 3.7031732
• Molar Refractivity: 63.7189 cm^3
• Polarizability: 23.064684 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant