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

• ChemBase ID: 116473
• Molecular Formular: C10H6BrF3N2O3
• Molecular Mass: 339.0654496
• Monoisotopic Mass: 337.95138872
• SMILES: c1(nc(no1)c1cc(c(c(c1)OC)O)Br)C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1O)Br)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H6BrF3N2O3/c1-18-6-3-4(2-5(11)7(6)17)8-15-9(19-16-8)10(12,13)14/h2-3,17H,1H3
• InChIKey: DLMXHIZHESTFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653024
• PubChem SID: 162101687
• PubChem CID: 45496481

CALCULATED PROPERTIES

• Acid pKa: 7.6977496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.715167
• LogD (pH = 7.4): 3.5417871
• Log P: 3.7178993
• Molar Refractivity: 73.603 cm^3
• Polarizability: 23.418167 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.22276

Product Information

• Purity: 95+%