5-fluoro-2,3-dihydro-1H-isoindole

• ChemBase ID: 282152
• Molecular Formular: C8H8FN
• Molecular Mass: 137.1542232
• Monoisotopic Mass: 137.06407748
• SMILES: N1Cc2c(ccc(c2)F)C1
• Canonical SMILES: Fc1ccc2c(c1)CNC2
• InChI: InChI=1S/C8H8FN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
• InChIKey: UYIALDLZAMTNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 5-fluoro-2,3-dihydro-1H-isoindole
• Synonyms: 5-fluoroisoindoline; 5-Fluoro-2,3-dihydro-1H-isoindole

Database IDs

• CAS Number: 57584-71-1
• MDL Number: MFCD05863899
• PubChem SID: 180667683
• PubChem CID: 14795869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6538248
• LogD (pH = 7.4): -0.25576633
• Log P: 1.4255239
• Molar Refractivity: 38.077 cm^3
• Polarizability: 14.450299 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.179

Product Information

• Purity: 95%; 97%