[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 115276
• Molecular Formular: C10H8F2N2O
• Molecular Mass: 210.1801264
• Monoisotopic Mass: 210.06046933
• SMILES: c1(c2c(cc(cc2)F)F)cc(no1)CN
• Canonical SMILES: NCc1noc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H8F2N2O/c11-6-1-2-8(9(12)3-6)10-4-7(5-13)14-15-10/h1-4H,5,13H2
• InChIKey: YEAOBZWPCOMYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: {[5-(2,4-difluorophenyl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD16660436
• PubChem SID: 162100280
• PubChem CID: 33676775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0549915
• LogD (pH = 7.4): 0.6342994
• Log P: 1.3976619
• Molar Refractivity: 50.8977 cm^3
• Polarizability: 19.995447 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.932

Product Information

• Purity: 95+%
• Salt Data: HCl