4,5,6,7-tetrafluoro-2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 94220
• Molecular Formular: C14H5F4NO2
• Molecular Mass: 295.1886128
• Monoisotopic Mass: 295.02564129
• SMILES: N1(c2ccccc2)C(=O)c2c(c(c(c(c2F)F)F)F)C1=O
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)c2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C14H5F4NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h1-5H
• InChIKey: NIPHRIDFYCSLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrafluoro-2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrafluoro-2-phenylisoindole-1,3-dione
• Synonyms: N-Phenyltetrafluorophthalimide

Database IDs

• MDL Number: MFCD06658259
• PubChem SID: 162080875
• PubChem CID: 469562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1458652
• LogD (pH = 7.4): 3.1458652
• Log P: 3.1458652
• Molar Refractivity: 64.8547 cm^3
• Polarizability: 23.190546 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true