[2-(4-fluorophenyl)ethyl][(4-nitrophenyl)methyl]amine

• ChemBase ID: 311016
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: [N+](=O)(c1ccc(cc1)CNCCc1ccc(F)cc1)[O-]
• Canonical SMILES: Fc1ccc(cc1)CCNCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H15FN2O2/c16-14-5-1-12(2-6-14)9-10-17-11-13-3-7-15(8-4-13)18(19)20/h1-8,17H,9-11H2
• InChIKey: YPXJMSHPWWJFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)ethyl][(4-nitrophenyl)methyl]amine
• IUPAC Traditional name: [2-(4-fluorophenyl)ethyl][(4-nitrophenyl)methyl]amine
• Synonyms: 2-(4-fluorophenyl)-N-(4-nitrobenzyl)ethanamine

Database IDs

• CAS Number: 355383-13-0
• MDL Number: MFCD01135853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47794342
• LogD (pH = 7.4): 1.6791329
• Log P: 3.6274152
• Molar Refractivity: 75.2105 cm^3
• Polarizability: 28.410654 Å^3
• Polar Surface Area: 55.17 Å^2