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

• ChemBase ID: 267971
• Molecular Formular: C16H15FN2O
• Molecular Mass: 270.3015032
• Monoisotopic Mass: 270.11684133
• SMILES: N1C(C(=O)Nc2c(F)cccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccccc1F
• InChI: InChI=1S/C16H15FN2O/c17-12-6-2-4-8-14(12)19-16(20)15-10-9-11-5-1-3-7-13(11)18-15/h1-8,15,18H,9-10H2,(H,19,20)
• InChIKey: OOXBMAUZOQDCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929174
• PubChem SID: 164323881
• PubChem CID: 24690959

CALCULATED PROPERTIES

• Acid pKa: 11.460367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1973503
• LogD (pH = 7.4): 3.1973877
• Log P: 3.1974247
• Molar Refractivity: 78.486 cm^3
• Polarizability: 28.548828 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%