5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 294785
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: O=C1NCCc2c1cccc2F
• Canonical SMILES: O=C1NCCc2c1cccc2F
• InChI: InChI=1S/C9H8FNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
• InChIKey: ZZGXLZYBHQFPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-Fluoro-3,4-dihydroisoquinolin-1(2H)-one; 5-FLUORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 230301-83-4
• MDL Number: MFCD04114877
• PubChem SID: 180680316
• PubChem CID: 18377291

CALCULATED PROPERTIES

• Acid pKa: 14.09704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2301525
• LogD (pH = 7.4): 1.2301525
• Log P: 1.2301526
• Molar Refractivity: 43.5591 cm^3
• Polarizability: 15.814773 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%