1-acetyl-5-(trifluoromethoxy)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 810693
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: c12n(c(=O)[nH]c1cc(cc2)OC(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)n1c(=O)[nH]c2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-5(16)15-8-3-2-6(18-10(11,12)13)4-7(8)14-9(15)17/h2-4H,1H3,(H,14,17)
• InChIKey: QKXYHQZOJHPTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-(trifluoromethoxy)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-acetyl-5-(trifluoromethoxy)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-ACETYL-5-TRIFLUOROMETHOXY-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 1060803-03-3

CALCULATED PROPERTIES

• Acid pKa: 10.3318405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2055132
• LogD (pH = 7.4): 2.2050366
• Log P: 2.2055192
• Molar Refractivity: 50.8502 cm^3
• Polarizability: 19.699379 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%