[(5-bromo-2-methoxyphenyl)methyl][2-(3-fluorophenyl)ethyl]amine

• ChemBase ID: 310900
• Molecular Formular: C16H17BrFNO
• Molecular Mass: 338.2146832
• Monoisotopic Mass: 337.04775439
• SMILES: c1(c(ccc(c1)Br)OC)CNCCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1CNCCc1cccc(c1)F)Br
• InChI: InChI=1S/C16H17BrFNO/c1-20-16-6-5-14(17)10-13(16)11-19-8-7-12-3-2-4-15(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3
• InChIKey: IVXMBBNYQPHOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-methoxyphenyl)methyl][2-(3-fluorophenyl)ethyl]amine
• IUPAC Traditional name: [(5-bromo-2-methoxyphenyl)methyl][2-(3-fluorophenyl)ethyl]amine
• Synonyms: (5-bromo-2-methoxybenzyl)[2-(3-fluorophenyl)ethyl]amine

Database IDs

• CAS Number: 355815-82-6
• MDL Number: MFCD01134898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2254573
• LogD (pH = 7.4): 2.6361256
• Log P: 4.2985125
• Molar Refractivity: 82.976 cm^3
• Polarizability: 31.807245 Å^3
• Polar Surface Area: 21.26 Å^2