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

• ChemBase ID: 267592
• Molecular Formular: C10H8F2N2O2
• Molecular Mass: 226.1795264
• Monoisotopic Mass: 226.05538395
• SMILES: c1c(noc1N)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1noc(c1)N)F
• InChI: InChI=1S/C10H8F2N2O2/c11-10(12)15-7-3-1-6(2-4-7)8-5-9(13)16-14-8/h1-5,10H,13H2
• InChIKey: HQVFPPUOUJQDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156291
• PubChem SID: 164323502
• PubChem CID: 28603394

CALCULATED PROPERTIES

• Acid pKa: 15.776395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4002051
• LogD (pH = 7.4): 2.4003174
• Log P: 2.4003189
• Molar Refractivity: 52.69 cm^3
• Polarizability: 20.417774 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%