2-[(4-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 100053
• Molecular Formular: C15H10FNO2
• Molecular Mass: 255.2438032
• Monoisotopic Mass: 255.06955679
• SMILES: N1(Cc2ccc(cc2)F)C(=O)c2c(cccc2)C1=O
• Canonical SMILES: O=C1N(Cc2ccc(cc2)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H10FNO2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H,9H2
• InChIKey: WBYPZQIEVABAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
• Synonyms: N-(4-Fluorobenzyl)phthalimide 97%

Database IDs

• MDL Number: MFCD00143321
• PubChem SID: 162086409
• PubChem CID: 2774444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.784274
• LogD (pH = 7.4): 2.784274
• Log P: 2.784274
• Molar Refractivity: 69.0405 cm^3
• Polarizability: 25.244843 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant