2-(4-fluorophenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229554
• Molecular Formular: C14H12BrFN2
• Molecular Mass: 307.1608832
• Monoisotopic Mass: 306.01678861
• SMILES: N1(C(=N)c2c(C1)cccc2)c1ccc(cc1)F.Br
• Canonical SMILES: Fc1ccc(cc1)N1Cc2c(C1=N)cccc2.Br
• InChI: InChI=1S/C14H11FN2.BrH/c15-11-5-7-12(8-6-11)17-9-10-3-1-2-4-13(10)14(17)16;/h1-8,16H,9H2;1H
• InChIKey: FGWCXIUFCVYCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-(4-fluorophenyl)-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-(4-fluorophenyl)isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD08445311
• PubChem SID: 164285464
• PubChem CID: 20847969

CALCULATED PROPERTIES

• Acid pKa: 14.379436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3950592
• LogD (pH = 7.4): 2.8698113
• Log P: 3.1426542
• Molar Refractivity: 77.0693 cm^3
• Polarizability: 24.368294 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr