ethyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 269507
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: c1(nc(sc1)CC(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-2-14-7(13)3-6-12-5(4-15-6)8(9,10)11/h4H,2-3H2,1H3
• InChIKey: CURBFAAXYYCLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
• Synonyms: ethyl 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD12131294
• PubChem SID: 164325417
• PubChem CID: 43535917

CALCULATED PROPERTIES

• Acid pKa: 19.350843
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.413732
• LogD (pH = 7.4): 2.4137325
• Log P: 2.4137325
• Molar Refractivity: 47.1706 cm^3
• Polarizability: 17.769962 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%