2,2,2-trifluoro-N-{6-oxo-4H,5H,6H-cyclopenta[b]thiophen-4-yl}acetamide

• ChemBase ID: 40560
• Molecular Formular: C9H6F3NO2S
• Molecular Mass: 249.2096496
• Monoisotopic Mass: 249.0071341
• SMILES: c1sc2c(c1)C(CC2=O)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NC1CC(=O)c2c1ccs2
• InChI: InChI=1S/C9H6F3NO2S/c10-9(11,12)8(15)13-5-3-6(14)7-4(5)1-2-16-7/h1-2,5H,3H2,(H,13,15)
• InChIKey: FKVBTDCXJXCSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{6-oxo-4H,5H,6H-cyclopenta[b]thiophen-4-yl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{6-oxo-4H,5H-cyclopenta[b]thiophen-4-yl}acetamide
• Synonyms: 2,2,2-Trifluoro-N-(5,6-dihydro-6-oxo-4H-cyclopenta[b]thiophen-4-yl)acetamide; 2,2,2-Trifluoro-N-(6-oxo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)acetamide; 2,2,2-trifluoro-N-{6-oxo-4H,5H,6H-cyclopenta[b]thiophen-4-yl}acetamide

Database IDs

• CAS Number: 108046-14-6
• MDL Number: MFCD03012801
• PubChem SID: 162045323
• PubChem CID: 2783003

CALCULATED PROPERTIES

• Acid pKa: 4.9184012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9930504
• LogD (pH = 7.4): 0.5868375
• Log P: 1.5188272
• Molar Refractivity: 50.0886 cm^3
• Polarizability: 18.441185 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C; 133 - 135°C
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%