4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-amine

• ChemBase ID: 814541
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: o1nc(c(c1C(F)(F)F)C)N
• Canonical SMILES: Nc1noc(c1C)C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O/c1-2-3(5(6,7)8)11-10-4(2)9/h1H3,(H2,9,10)
• InChIKey: CJPRNGXVNAWSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-amine
• Synonyms: 4-methyl-5-(trifluoromethyl)isoxazol-3-amine

Database IDs

• CAS Number: 110234-47-4

CALCULATED PROPERTIES

• Acid pKa: 16.544641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4145855
• LogD (pH = 7.4): 1.4145937
• Log P: 1.4145938
• Molar Refractivity: 33.4063 cm^3
• Polarizability: 10.850365 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%