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

• ChemBase ID: 812395
• Molecular Formular: C8H5F3N2O2
• Molecular Mass: 218.1327096
• Monoisotopic Mass: 218.03031207
• SMILES: c12[nH]c(=O)[nH]c1cc(cc2)OC(F)(F)F
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O2/c9-8(10,11)15-4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
• InChIKey: MTWMCTUKHLUSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877681-12-4

CALCULATED PROPERTIES

• Acid pKa: 12.650705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.576521
• LogD (pH = 7.4): 2.5765185
• Log P: 2.576521
• Molar Refractivity: 43.0651 cm^3
• Polarizability: 15.935678 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%