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

• ChemBase ID: 66864
• Molecular Formular: C4H3F3N2O
• Molecular Mass: 152.0746296
• Monoisotopic Mass: 152.01974739
• SMILES: o1c(ncc1C(F)(F)F)N
• Canonical SMILES: FC(c1cnc(o1)N)(F)F
• InChI: InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-9-3(8)10-2/h1H,(H2,8,9)
• InChIKey: OUSMDDBAOJWGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 714972-00-6
• MDL Number: MFCD09800568
• PubChem SID: 162032600
• PubChem CID: 21928627

CALCULATED PROPERTIES

• Acid pKa: 13.792765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5682807
• LogD (pH = 7.4): 0.5683103
• Log P: 0.56831086
• Molar Refractivity: 26.7923 cm^3
• Polarizability: 9.196034 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/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%