2-(2-amino-4-fluorophenyl)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 258666
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)c1c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)N1C(=O)C2C(C1=O)CCCC2
• InChI: InChI=1S/C14H15FN2O2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2
• InChIKey: QGNWTCQLEPCORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-fluorophenyl)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-amino-4-fluorophenyl)-hexahydroisoindole-1,3-dione
• Synonyms: 2-(2-amino-4-fluorophenyl)-octahydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD09741752
• PubChem SID: 164314576
• PubChem CID: 16794930

CALCULATED PROPERTIES

• Acid pKa: 17.510899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7132701
• LogD (pH = 7.4): 1.7133223
• Log P: 1.7133229
• Molar Refractivity: 68.4213 cm^3
• Polarizability: 25.726849 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.595

Product Information

• Purity: 95%