N-[2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 258972
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: N1C(C(=O)NCCc2ccc(F)cc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O/c19-16-7-5-13(6-8-16)9-10-20-18(22)17-11-14-3-1-2-4-15(14)12-21-17/h1-8,17,21H,9-12H2,(H,20,22)
• InChIKey: NFPAKRNYILOWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD09935805
• PubChem SID: 164314882
• PubChem CID: 24697090

CALCULATED PROPERTIES

• Acid pKa: 14.826893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5162347
• LogD (pH = 7.4): 2.2374642
• Log P: 2.8339925
• Molar Refractivity: 84.7484 cm^3
• Polarizability: 32.619385 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%