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

• ChemBase ID: 269923
• Molecular Formular: C9H7F2N3O2
• Molecular Mass: 227.1675864
• Monoisotopic Mass: 227.05063292
• SMILES: o1c(nnc1N)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)c1nnc(o1)N)F
• InChI: InChI=1S/C9H7F2N3O2/c10-8(11)15-6-3-1-2-5(4-6)7-13-14-9(12)16-7/h1-4,8H,(H2,12,14)
• InChIKey: RTPDFGVNFYKDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11193592
• PubChem SID: 164325833
• PubChem CID: 28973956

CALCULATED PROPERTIES

• Acid pKa: 12.872889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6038667
• LogD (pH = 7.4): 1.6038654
• Log P: 1.6038668
• Molar Refractivity: 62.731 cm^3
• Polarizability: 19.018536 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%