6-fluoro-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 811946
• Molecular Formular: C16H13F2NO2
• Molecular Mass: 289.2767264
• Monoisotopic Mass: 289.0914351
• SMILES: c1cc2c(cc1F)CCN(C2C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCc2c(C1C(=O)O)ccc(c2)F
• InChI: InChI=1S/C16H13F2NO2/c17-11-1-4-13(5-2-11)19-8-7-10-9-12(18)3-6-14(10)15(19)16(20)21/h1-6,9,15H,7-8H2,(H,20,21)
• InChIKey: XIQCEHGNCRIDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 2-(4-FLUORO-PHENYL)-6-FLUORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.807456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1259975
• LogD (pH = 7.4): 0.5620509
• Log P: 3.8209949
• Molar Refractivity: 74.6715 cm^3
• Polarizability: 27.526224 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%