5,6-difluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 254194
• Molecular Formular: C7H4F2N2O
• Molecular Mass: 170.1162664
• Monoisotopic Mass: 170.0291692
• SMILES: c1(=O)[nH]c2c([nH]1)cc(c(c2)F)F
• Canonical SMILES: Fc1cc2[nH]c(=O)[nH]c2cc1F
• InChI: InChI=1S/C7H4F2N2O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChIKey: FNIZLMLIRWCFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5,6-difluoro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5,6-difluoro-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• MDL Number: MFCD09802101
• PubChem SID: 164310104
• PubChem CID: 10057935

CALCULATED PROPERTIES

• Acid pKa: 12.588127
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4308132
• LogD (pH = 7.4): 1.4308106
• Log P: 1.4308132
• Molar Refractivity: 40.4276 cm^3
• Polarizability: 13.36577 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%