2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 117275
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: c1(nc(no1)c1cc(c(c(c1)C)O)C)C(F)(F)F
• Canonical SMILES: Oc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-5-3-7(4-6(2)8(5)17)9-15-10(18-16-9)11(12,13)14/h3-4,17H,1-2H3
• InChIKey: ITUYVBZOLSFUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC Traditional name: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• Synonyms: 2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

Database IDs

• MDL Number: MFCD09864151
• PubChem SID: 162102471
• PubChem CID: 9992644

CALCULATED PROPERTIES

• Acid pKa: 9.694703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.141824
• LogD (pH = 7.4): 4.1396627
• Log P: 4.1418514
• Molar Refractivity: 69.5994 cm^3
• Polarizability: 21.129396 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.06476

Product Information

• Purity: 95+%