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

• ChemBase ID: 252982
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: n1c(oc(n1)CCC(=O)O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-17-16-9(20-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
• InChIKey: LYDRUDYVVJYTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691274
• PubChem SID: 164308892
• PubChem CID: 16227550

CALCULATED PROPERTIES

• Acid pKa: 4.1511855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44024318
• LogD (pH = 7.4): -1.2608376
• Log P: 1.8052317
• Molar Refractivity: 73.3929 cm^3
• Polarizability: 23.101826 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%