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

• ChemBase ID: 270741
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: c1(cc(on1)N)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1c1noc(c1)N)F
• InChI: InChI=1S/C10H8F2N2O2/c11-10(12)15-8-4-2-1-3-6(8)7-5-9(13)16-14-7/h1-5,10H,13H2
• InChIKey: CQNHDCIYMDBVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156292
• PubChem SID: 164326651
• PubChem CID: 28603396

CALCULATED PROPERTIES

• Acid pKa: 15.717905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4002788
• LogD (pH = 7.4): 2.4003184
• Log P: 2.4003189
• Molar Refractivity: 52.69 cm^3
• Polarizability: 20.425022 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%