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

• ChemBase ID: 815727
• Molecular Formular: C4H3F3N2O
• Molecular Mass: 152.0746296
• Monoisotopic Mass: 152.01974739
• SMILES: o1nc(cc1C(F)(F)F)N
• Canonical SMILES: FC(c1onc(c1)N)(F)F
• InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(8)9-10-2/h1H,(H2,8,9)
• InChIKey: LNZJPSYNGYFWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 110234-43-0

CALCULATED PROPERTIES

• Acid pKa: 16.794956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9011663
• LogD (pH = 7.4): 0.90117234
• Log P: 0.9011724
• Molar Refractivity: 28.3651 cm^3
• Polarizability: 9.191725 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%