3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

• ChemBase ID: 120745
• Molecular Formular: C12H9F3N2O4
• Molecular Mass: 302.2060696
• Monoisotopic Mass: 302.05144144
• SMILES: n1c(noc1CCC(=O)O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O4/c13-12(14,15)20-8-3-1-7(2-4-8)11-16-9(21-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)
• InChIKey: NAJDVFPZWFMOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid
• Synonyms: 3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162215098
• PubChem CID: 22343073

CALCULATED PROPERTIES

• Acid pKa: 4.1540985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.370351
• LogD (pH = 7.4): 0.6487021
• Log P: 3.732944
• Molar Refractivity: 70.4895 cm^3
• Polarizability: 23.890179 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true