N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 179066
• Molecular Formular: C9H6F3NO3
• Molecular Mass: 233.1440496
• Monoisotopic Mass: 233.02997772
• SMILES: c1(ccc2c(c1)OCO2)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H6F3NO3/c10-9(11,12)8(14)13-5-1-2-6-7(3-5)16-4-15-6/h1-3H,4H2,(H,13,14)
• InChIKey: FVXFPFROGMJLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-1,3-Benzodioxol-5-yl-2,2,2-trifluoro-acetamide; N-Trifluoroacetyl-3,4-(methylenedioxy)aniline

Database IDs

• CAS Number: 85575-56-0
• PubChem SID: 164234976
• PubChem CID: 870282

CALCULATED PROPERTIES

• Acid pKa: 10.816049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9665163
• LogD (pH = 7.4): 1.96636
• Log P: 1.9665183
• Molar Refractivity: 47.6981 cm^3
• Polarizability: 17.327654 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate,
• Apperance: Pale Violet Solid

DETAILS

Toronto Research Chemicals - T789525

Intermediate in the preparation of Oxolinic Acid.