N-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide

• ChemBase ID: 268070
• Molecular Formular: C16H15FN2O
• Molecular Mass: 270.3015032
• Monoisotopic Mass: 270.11684133
• SMILES: N1C(C(=O)Nc2ccc(F)cc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2O/c17-12-6-8-13(9-7-12)18-16(20)15-10-5-11-3-1-2-4-14(11)19-15/h1-4,6-9,15,19H,5,10H2,(H,18,20)
• InChIKey: SQBNTSNAEYLYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD09928655
• PubChem SID: 164323980
• PubChem CID: 24690486

CALCULATED PROPERTIES

• Acid pKa: 13.545932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1973507
• LogD (pH = 7.4): 3.1974232
• Log P: 3.1974247
• Molar Refractivity: 78.486 cm^3
• Polarizability: 28.547838 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.236

Product Information

• Purity: 95%