2,2,2-trifluoro-N-{7-oxo-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-yl}acetamide

• ChemBase ID: 40100
• Molecular Formular: C12H8F3NO4
• Molecular Mass: 287.1914296
• Monoisotopic Mass: 287.0405424
• SMILES: c1c2c(cc3c1C(=O)CC3NC(=O)C(F)(F)F)OCO2
• Canonical SMILES: O=C(C(F)(F)F)NC1CC(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C12H8F3NO4/c13-12(14,15)11(18)16-7-3-8(17)6-2-10-9(1-5(6)7)19-4-20-10/h1-2,7H,3-4H2,(H,16,18)
• InChIKey: HKZPPLCWYCSMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{7-oxo-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-yl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{7-oxo-2H,5H,6H-indeno[5,6-d][1,3]dioxol-5-yl}acetamide
• Synonyms: 2,2,2-Trifluoro-N-(7-oxo-6,7-dihydro-5H-indeno-[5,6-d][1,3]dioxol-5-yl)acetamide; 2,2,2-trifluoro-N-(7-oxo-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)acetamide

Database IDs

• CAS Number: 138621-69-9
• MDL Number: MFCD03102675
• PubChem SID: 162044863
• PubChem CID: 2768191

CALCULATED PROPERTIES

• Acid pKa: 4.969662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72859603
• LogD (pH = 7.4): 0.29853836
• Log P: 1.2291793
• Molar Refractivity: 58.9656 cm^3
• Polarizability: 22.193981 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 229 °C; 226-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%