2-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 99608
• Molecular Formular: C15H9BrFNO2
• Molecular Mass: 334.1398632
• Monoisotopic Mass: 332.98006875
• SMILES: N1(C(=O)c2ccccc2C1=O)Cc1cc(ccc1F)Br
• Canonical SMILES: Brc1ccc(c(c1)CN1C(=O)c2c(C1=O)cccc2)F
• InChI: InChI=1S/C15H9BrFNO2/c16-10-5-6-13(17)9(7-10)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2
• InChIKey: BNQNVOUVZHMFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(5-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
• Synonyms: N-(5-Bromo-2-fluorobenzyl)phthalimide 97%

Database IDs

• CAS Number: 530141-44-7
• MDL Number: MFCD00672915
• PubChem SID: 162085871
• PubChem CID: 2773366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5530267
• LogD (pH = 7.4): 3.5530267
• Log P: 3.5530267
• Molar Refractivity: 76.6633 cm^3
• Polarizability: 28.15405 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant