4-fluoro-N-(1,2,3,4-tetrahydroquinolin-5-yl)benzamide

• ChemBase ID: 261887
• Molecular Formular: C16H15FN2O
• Molecular Mass: 270.3015032
• Monoisotopic Mass: 270.11684133
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1cccc2c1CCCN2
• InChI: InChI=1S/C16H15FN2O/c17-12-8-6-11(7-9-12)16(20)19-15-5-1-4-14-13(15)3-2-10-18-14/h1,4-9,18H,2-3,10H2,(H,19,20)
• InChIKey: GGSFYRLTOCKRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(1,2,3,4-tetrahydroquinolin-5-yl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(1,2,3,4-tetrahydroquinolin-5-yl)benzamide
• Synonyms: 4-fluoro-N-(1,2,3,4-tetrahydroquinolin-5-yl)benzamide

Database IDs

• MDL Number: MFCD09812276
• PubChem SID: 164317797
• PubChem CID: 20115287

CALCULATED PROPERTIES

• Acid pKa: 12.978098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.109612
• LogD (pH = 7.4): 3.1643224
• Log P: 3.165068
• Molar Refractivity: 79.9123 cm^3
• Polarizability: 28.447727 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%