5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115843
• Molecular Formular: C9H6F3N3O2
• Molecular Mass: 245.1580496
• Monoisotopic Mass: 245.04121111
• SMILES: o1c(nnc1N)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2/c10-9(11,12)17-6-3-1-5(2-4-6)7-14-15-8(13)16-7/h1-4H,(H2,13,15)
• InChIKey: NHLQBNSORVQYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09054680
• PubChem SID: 162101459
• PubChem CID: 17999101

CALCULATED PROPERTIES

• Acid pKa: 12.960313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2658913
• LogD (pH = 7.4): 2.2658904
• Log P: 2.2658913
• Molar Refractivity: 59.3292 cm^3
• Polarizability: 18.929184 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.62276

Product Information

• Purity: 95+%