2-chloro-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 229279
• Molecular Formular: C9H4ClF3N2OS
• Molecular Mass: 280.6540696
• Monoisotopic Mass: 279.9684961
• SMILES: c1(nc2c(c(c(cc2s1)F)F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(n1)c(F)c(c(c2)F)F
• InChI: InChI=1S/C9H4ClF3N2OS/c10-2-5(16)14-9-15-8-4(17-9)1-3(11)6(12)7(8)13/h1H,2H2,(H,14,15,16)
• InChIKey: HTOINUVOJQPFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4,5,6-trifluoro-benzothiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD03147369
• PubChem SID: 164285189
• PubChem CID: 2608799

CALCULATED PROPERTIES

• Acid pKa: 10.625464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0008786
• LogD (pH = 7.4): 3.0006363
• Log P: 3.0008817
• Molar Refractivity: 56.8674 cm^3
• Polarizability: 21.77806 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%