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

• ChemBase ID: 812394
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: c12[nH]c(=O)[nH]c1cc(cc2)C(F)(F)F
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
• InChIKey: LSOWBXYANGMSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-TRIFLUOROMETHYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 133687-93-1

CALCULATED PROPERTIES

• Log P: 2.0232577
• Molar Refractivity: 45.9685 cm^3
• Polarizability: 15.130353 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.6541605
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0232577
• LogD (pH = 7.4): 2.0232556

PROPERTIES

Product Information

• Purity: 98%