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

• ChemBase ID: 43815
• Molecular Formular: C4H3F3N2O
• Molecular Mass: 152.0746296
• Monoisotopic Mass: 152.01974739
• SMILES: c1(cc(on1)N)C(F)(F)F
• Canonical SMILES: FC(c1noc(c1)N)(F)F
• InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2
• InChIKey: PAYOWUGPXPPRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(trifluoromethyl)-1,2-oxazol-5-amine
• Synonyms: 3-(trifluoromethyl)-1,2-oxazol-5-amine; 3-(Trifluoromethyl)-5-isoxazolamine; 3-(Trifluoromethyl)isoxazol-5-amine

Database IDs

• CAS Number: 108655-63-6
• MDL Number: MFCD04972407
• PubChem SID: 162048578
• PubChem CID: 13913996

CALCULATED PROPERTIES

• Acid pKa: 15.316086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86185485
• LogD (pH = 7.4): 0.8618551
• Log P: 0.8618551
• Molar Refractivity: 27.0554 cm^3
• Polarizability: 9.196288 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C; 53 - 55 °C; 53-55°C
• Hydrophobicity(logP): 0.793

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%