N-(5-bromo-1,3-thiazol-4-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 799528
• Molecular Formular: C5H2BrF3N2OS
• Molecular Mass: 275.0463896
• Monoisotopic Mass: 273.90233035
• SMILES: C(C(=O)Nc1ncsc1Br)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ncsc1Br
• InChI: InChI=1S/C5H2BrF3N2OS/c6-2-3(10-1-13-2)11-4(12)5(7,8)9/h1H,(H,11,12)
• InChIKey: OBFXKHJBEFAQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-1,3-thiazol-4-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(5-bromo-1,3-thiazol-4-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(5-bromothiazol-4-yl)-2,2,2-trifluoroacetamide

Database IDs

• CAS Number: 1211593-45-1

CALCULATED PROPERTIES

• Acid pKa: 10.074119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5312726
• LogD (pH = 7.4): 2.5304108
• Log P: 2.5312836
• Molar Refractivity: 44.2358 cm^3
• Polarizability: 16.178724 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%