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

• ChemBase ID: 811958
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc2c(cc1F)CCNC2=O
• Canonical SMILES: Fc1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C9H8FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: QAYARJVVFMRVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 6-FLUORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 214045-84-8

CALCULATED PROPERTIES

• Acid pKa: 14.527504
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2301524
• LogD (pH = 7.4): 1.2301526
• Log P: 1.2301526
• Molar Refractivity: 43.5591 cm^3
• Polarizability: 15.8141775 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%