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

• ChemBase ID: 281102
• Molecular Formular: C14H9FN2O2
• Molecular Mass: 256.2318632
• Monoisotopic Mass: 256.06480576
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
• InChI: InChI=1S/C14H9FN2O2/c15-8-1-4-10(5-2-8)17-13(18)11-6-3-9(16)7-12(11)14(17)19/h1-7H,16H2
• InChIKey: KJJQQXNTFVPKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-fluorophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-(4-fluorophenyl)isoindole-1,3-dione
• Synonyms: 5-amino-2-(4-fluorophenyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD01204313
• PubChem SID: 180666633
• PubChem CID: 28773111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8887925
• LogD (pH = 7.4): 1.888833
• Log P: 1.8888335
• Molar Refractivity: 68.9059 cm^3
• Polarizability: 24.92923 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%