4,4-difluoro-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 247409
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: C1(C(=O)NC(=O)c2c1cccc2)(F)F
• Canonical SMILES: O=C1NC(=O)c2c(C1(F)F)cccc2
• InChI: InChI=1S/C9H5F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4H,(H,12,13,14)
• InChIKey: CNHMPGXYLZDVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 4,4-difluoro-2H-isoquinoline-1,3-dione
• Synonyms: 4,4-difluoro-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Database IDs

• PubChem SID: 164303319
• PubChem CID: 71758215

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2072574
• LogD (pH = 7.4): 0.01038728
• Log P: 1.4415969
• Molar Refractivity: 43.485 cm^3
• Polarizability: 15.8552475 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.9288616
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%