[(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 262880
• Molecular Formular: C13H14BrCl2FN2
• Molecular Mass: 368.0720632
• Monoisotopic Mass: 365.97014404
• SMILES: c1(c(ccc(c1)Br)CNCc1ncccc1)F.Cl.Cl
• Canonical SMILES: Brc1ccc(c(c1)F)CNCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H12BrFN2.2ClH/c14-11-5-4-10(13(15)7-11)8-16-9-12-3-1-2-6-17-12;;/h1-7,16H,8-9H2;2*1H
• InChIKey: NOXHWUWSDQUMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• Synonyms: [(4-bromo-2-fluorophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD13195906
• PubChem SID: 164318790
• PubChem CID: 45792183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3974684
• LogD (pH = 7.4): 2.8430622
• Log P: 3.0313218
• Molar Refractivity: 69.0787 cm^3
• Polarizability: 26.65496 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%