1-(2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 42637
• Molecular Formular: C12H9F3N2OS
• Molecular Mass: 286.2728696
• Monoisotopic Mass: 286.03876858
• SMILES: c1cccc(c1C(F)(F)F)Nc1ncc(s1)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(s1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H9F3N2OS/c1-7(18)10-6-16-11(19-10)17-9-5-3-2-4-8(9)12(13,14)15/h2-6H,1H3,(H,16,17)
• InChIKey: ILPURAMKHTWBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-{2-[2-(Trifluoromethyl)anilino]-1,3-thiazol-5-yl}-1-ethanone

Database IDs

• CAS Number: 1135282-81-3
• MDL Number: MFCD11840951
• PubChem SID: 162047400
• PubChem CID: 36995439

CALCULATED PROPERTIES

• Acid pKa: 10.9937935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3240476
• LogD (pH = 7.4): 3.3240407
• Log P: 3.3241498
• Molar Refractivity: 65.3865 cm^3
• Polarizability: 23.835356 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%