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

• ChemBase ID: 117350
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(nc(no1)c1ccc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-7(14-16-8)5-1-3-6(15)4-2-5/h1-4,15H
• InChIKey: DHTGEEMLNWMWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118828-15-2
• MDL Number: MFCD11007767
• PubChem SID: 162102116
• PubChem CID: 22915385

CALCULATED PROPERTIES

• Acid pKa: 8.963317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.142089
• LogD (pH = 7.4): 3.1305785
• Log P: 3.1422377
• Molar Refractivity: 59.517 cm^3
• Polarizability: 17.684248 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.39876

Product Information

• Purity: 95+%