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

• ChemBase ID: 101978
• Molecular Formular: C12H8F3NOS
• Molecular Mass: 271.2582296
• Monoisotopic Mass: 271.02786954
• SMILES: n1c(csc1c1ccc(C(F)(F)F)cc1)C(=O)C
• Canonical SMILES: CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
• InChIKey: DOKBWWZTDKYSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 263564-37-0
• MDL Number: MFCD00278594
• PubChem SID: 162088583
• PubChem CID: 2744883

CALCULATED PROPERTIES

• Acid pKa: 14.478243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.47815
• LogD (pH = 7.4): 3.4781551
• Log P: 3.4781551
• Molar Refractivity: 72.3725 cm^3
• Polarizability: 23.274338 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%