2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230715
• Molecular Formular: C16H10F3NO2
• Molecular Mass: 305.2513096
• Monoisotopic Mass: 305.06636323
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1Cc2ccccc2C(=O)N1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F3NO2/c17-16(18,19)11-5-3-6-12(9-11)20-14(21)8-10-4-1-2-7-13(10)15(20)22/h1-7,9H,8H2
• InChIKey: WRSIWKWKAZBXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
• Synonyms: 2-(3-Trifluoromethyl-phenyl)-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD01794614
• PubChem SID: 164286625
• PubChem CID: 2325552

CALCULATED PROPERTIES

• Acid pKa: 12.819159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4330714
• LogD (pH = 7.4): 3.4330697
• Log P: 3.4330714
• Molar Refractivity: 74.0142 cm^3
• Polarizability: 27.058622 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%