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

• ChemBase ID: 246579
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C1(=O)c2c(ccc(c2)F)CCN1
• Canonical SMILES: Fc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H8FNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: YEFGFHFWYZFNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one; 7-FLUORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 885273-83-6
• MDL Number: MFCD04114878
• PubChem SID: 164302489
• PubChem CID: 17792611

CALCULATED PROPERTIES

• Acid pKa: 14.094426
• 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: 15.814867 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%; 98%