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

• ChemBase ID: 803931
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1cc2c(cc1)CC(NC2=O)CF
• Canonical SMILES: FCC1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C10H10FNO/c11-6-8-5-7-3-1-2-4-9(7)10(13)12-8/h1-4,8H,5-6H2,(H,12,13)
• InChIKey: DVSKCHFQMHKGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 247050-21-1

CALCULATED PROPERTIES

• Acid pKa: 14.817126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3482074
• LogD (pH = 7.4): 1.3482075
• Log P: 1.3482075
• Molar Refractivity: 47.6131 cm^3
• Polarizability: 17.669807 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%