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

• ChemBase ID: 100010
• Molecular Formular: C15H9ClFNO2
• Molecular Mass: 289.6888632
• Monoisotopic Mass: 289.03058443
• SMILES: N1(Cc2ccc(cc2Cl)F)C(=O)c2c(cccc2)C1=O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9ClFNO2/c16-13-7-10(17)6-5-9(13)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2
• InChIKey: HGGUDUBJEAPYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00672961
• PubChem SID: 162087761
• PubChem CID: 2773635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3883188
• LogD (pH = 7.4): 3.3883188
• Log P: 3.3883188
• Molar Refractivity: 73.8453 cm^3
• Polarizability: 27.176676 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant