[(5-bromo-2-fluorophenyl)methyl](methyl)amine hydrochloride

• ChemBase ID: 266789
• Molecular Formular: C8H10BrClFN
• Molecular Mass: 254.5271032
• Monoisotopic Mass: 252.96691723
• SMILES: c1(c(ccc(c1)Br)F)CNC.Cl
• Canonical SMILES: CNCc1cc(Br)ccc1F.Cl
• InChI: InChI=1S/C8H9BrFN.ClH/c1-11-5-6-4-7(9)2-3-8(6)10;/h2-4,11H,5H2,1H3;1H
• InChIKey: WYGAUHSTMZCZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](methyl)amine hydrochloride
• Synonyms: [(5-bromo-2-fluorophenyl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16040059
• PubChem SID: 164322699
• PubChem CID: 47002826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.50837374
• LogD (pH = 7.4): 1.0676452
• Log P: 2.4430492
• Molar Refractivity: 47.1452 cm^3
• Polarizability: 18.051853 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%