4-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 240269
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: c1(=O)[nH]c2c([nH]1)cccc2F
• Canonical SMILES: O=c1[nH]c2c([nH]1)cccc2F
• InChI: InChI=1S/C7H5FN2O/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: VVYKWGJCWMEJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4-fluoro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 4-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD18814470
• PubChem SID: 164296179
• PubChem CID: 22745225

CALCULATED PROPERTIES

• Acid pKa: 11.917785
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2881111
• LogD (pH = 7.4): 1.2880988
• Log P: 1.2881113
• Molar Refractivity: 40.2112 cm^3
• Polarizability: 13.520757 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%