2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one

• ChemBase ID: 251599
• Molecular Formular: C6H4F3NOS
• Molecular Mass: 195.1622696
• Monoisotopic Mass: 194.99656941
• SMILES: c1(C(=O)C(F)(F)F)nc(cs1)C
• Canonical SMILES: O=C(C(F)(F)F)c1scc(n1)C
• InChI: InChI=1S/C6H4F3NOS/c1-3-2-12-5(10-3)4(11)6(7,8)9/h2H,1H3
• InChIKey: SUEUWJYPFFATSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11870461
• PubChem SID: 164307509
• PubChem CID: 22106690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8309293
• LogD (pH = 7.4): 1.8309298
• Log P: 1.8309298
• Molar Refractivity: 36.7481 cm^3
• Polarizability: 13.381543 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%