3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 803932
• Molecular Formular: C10H9FN2O3
• Molecular Mass: 224.1884632
• Monoisotopic Mass: 224.05972038
• SMILES: c1(cc2c(cc1)CC(NC2=O)CF)[N+](=O)[O-]
• Canonical SMILES: FCC1NC(=O)c2c(C1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9FN2O3/c11-5-7-3-6-1-2-8(13(15)16)4-9(6)10(14)12-7/h1-2,4,7H,3,5H2,(H,12,14)
• InChIKey: OXNJDPYWRWQTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-(fluoromethyl)-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-(FLUOROMETHYL)-3,4-DIHYDRO-7-NITROISOQUINOLIN-1(2H)-ONE

Database IDs

• CAS Number: 247050-34-6

CALCULATED PROPERTIES

• Acid pKa: 13.475969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2881917
• LogD (pH = 7.4): 1.2881914
• Log P: 1.2881917
• Molar Refractivity: 53.9336 cm^3
• Polarizability: 19.693653 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%