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

• ChemBase ID: 796013
• Molecular Formular: C16H9F3N2O3
• Molecular Mass: 334.2494696
• Monoisotopic Mass: 334.05652682
• SMILES: c1(C(=O)O)ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H9F3N2O3/c17-16(18,19)12-7-5-9(6-8-12)13-20-14(24-21-13)10-1-3-11(4-2-10)15(22)23/h1-8H,(H,22,23)
• InChIKey: ILMFCUQFLDWHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 480390-88-3

CALCULATED PROPERTIES

• Acid pKa: 3.6819332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8333855
• LogD (pH = 7.4): 1.3018117
• Log P: 4.6507454
• Molar Refractivity: 100.4167 cm^3
• Polarizability: 29.449568 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%