1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethan-1-one

• ChemBase ID: 815726
• Molecular Formular: C6H4F3NOS
• Molecular Mass: 195.1622696
• Monoisotopic Mass: 194.99656941
• SMILES: C(=O)(C)c1scc(n1)C(F)(F)F
• Canonical SMILES: CC(=O)c1scc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NOS/c1-3(11)5-10-4(2-12-5)6(7,8)9/h2H,1H3
• InChIKey: VGGMVWKKEMAJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
• Synonyms: 1-(4-(trifluoromethyl)thiazol-2-yl)ethanone

Database IDs

• CAS Number: 1060815-96-4

CALCULATED PROPERTIES

• Acid pKa: 13.679208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8309298
• LogD (pH = 7.4): 1.8309296
• Log P: 1.8309298
• Molar Refractivity: 36.7481 cm^3
• Polarizability: 13.441742 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%