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

• ChemBase ID: 248068
• Molecular Formular: C9H7BrFNO
• Molecular Mass: 244.0603832
• Monoisotopic Mass: 242.96950407
• SMILES: c12C(=O)NCCc1c(cc(c2)Br)F
• Canonical SMILES: Brc1cc(F)c2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H7BrFNO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)
• InChIKey: SWDNXUOHYHBRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-bromo-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD20287127
• PubChem SID: 164303978
• PubChem CID: 64281082

CALCULATED PROPERTIES

• Acid pKa: 13.766349
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9989052
• LogD (pH = 7.4): 1.9989051
• Log P: 1.9989053
• Molar Refractivity: 51.1819 cm^3
• Polarizability: 18.815613 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%