5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-ol

• ChemBase ID: 96212
• Molecular Formular: C4H4F3NO2
• Molecular Mass: 155.0752696
• Monoisotopic Mass: 155.01941303
• SMILES: O1C(C(F)(F)F)(CC=N1)O
• Canonical SMILES: FC(C1(O)CC=NO1)(F)F
• InChI: InChI=1S/C4H4F3NO2/c5-4(6,7)3(9)1-2-8-10-3/h2,9H,1H2
• InChIKey: CBDSQULSETVXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-ol
• IUPAC Traditional name: 5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
• Synonyms: 5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol

Database IDs

• MDL Number: MFCD00238829
• PubChem SID: 162082861
• PubChem CID: 2781151

CALCULATED PROPERTIES

• Acid pKa: 7.791018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7666684
• LogD (pH = 7.4): 0.62102044
• Log P: 0.7689996
• Molar Refractivity: 24.7502 cm^3
• Polarizability: 9.373852 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true