2-{[(4-fluorophenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 71548
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: C12CC=CCC1C(=O)N(C2=O)CNc1ccc(cc1)F
• Canonical SMILES: O=C1C2CC=CCC2C(=O)N1CNc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-2,5-8,12-13,17H,3-4,9H2
• InChIKey: WLCFXXGCQCZYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(4-fluorophenyl)amino]methyl}-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• Synonyms: 2-{[(4-Fluorophenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103665
• PubChem CID: 2920449

CALCULATED PROPERTIES

• Acid pKa: 17.654522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.905324
• LogD (pH = 7.4): 1.906948
• Log P: 1.9069687
• Molar Refractivity: 74.1522 cm^3
• Polarizability: 27.324669 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT