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

• ChemBase ID: 64096
• Molecular Formular: C4H3F3N2O
• Molecular Mass: 152.0746296
• Monoisotopic Mass: 152.01974739
• SMILES: c1(nc(oc1)N)C(F)(F)F
• Canonical SMILES: FC(c1coc(n1)N)(F)F
• InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9)
• InChIKey: LUSFWEXIRSHBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,3-oxazol-2-amine
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-oxazol-2-amine
• Synonyms: 2-Amino-4-trifluoromethyloxazole; 4-(Trifluoromethyl)-1,3-oxazol-2-amine; 2-Amino-4-(trifluoromethyl)oxazole 98%; 4-(Trifluoromethyl)oxazol-2-amine; 2-amino-4-(trifluoromethyl)oxazole

Database IDs

• CAS Number: 35629-71-1
• MDL Number: MFCD07777221
• PubChem SID: 162029835
• PubChem CID: 2763188

CALCULATED PROPERTIES

• Acid pKa: 13.801986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0341583
• LogD (pH = 7.4): 1.0341599
• Log P: 1.03416
• Molar Refractivity: 26.5428 cm^3
• Polarizability: 9.195754 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%