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

• ChemBase ID: 270257
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(cc(on1)N)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-4-2-1-3-6(7)8-5-9(14)16-15-8/h1-5H,14H2
• InChIKey: LZKUQQJFMRSXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07383045
• PubChem SID: 164326167
• PubChem CID: 3452214

CALCULATED PROPERTIES

• Acid pKa: 15.744482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5090263
• LogD (pH = 7.4): 2.5090797
• Log P: 2.5090804
• Molar Refractivity: 52.1916 cm^3
• Polarizability: 19.509632 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%