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

• ChemBase ID: 117281
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: c1(nc(no1)c1cc(c(cc1)O)OC)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-17-7-4-5(2-3-6(7)16)8-14-9(18-15-8)10(11,12)13/h2-4,16H,1H3
• InChIKey: RNEGTPBAKCRJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864158
• PubChem SID: 162102420
• PubChem CID: 44116806

CALCULATED PROPERTIES

• Acid pKa: 8.980696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9460106
• LogD (pH = 7.4): 2.9349487
• Log P: 2.9461536
• Molar Refractivity: 65.9802 cm^3
• Polarizability: 20.25013 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.38976

Product Information

• Purity: 95+%