(2H-1,3-benzodioxol-5-ylmethyl)[(3-fluorophenyl)methyl]amine hydrobromide

• ChemBase ID: 14565
• Molecular Formular: C15H15BrFNO2
• Molecular Mass: 340.1875032
• Monoisotopic Mass: 339.02701895
• SMILES: c12c(ccc(c1)CNCc1cc(ccc1)F)OCO2.Br
• Canonical SMILES: Fc1cccc(c1)CNCc1ccc2c(c1)OCO2.Br
• InChI: InChI=1S/C15H14FNO2.BrH/c16-13-3-1-2-11(6-13)8-17-9-12-4-5-14-15(7-12)19-10-18-14;/h1-7,17H,8-10H2;1H
• InChIKey: QRWPBOCFDBKVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-fluorophenyl)methyl]amine hydrobromide
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-fluorophenyl)methyl]amine hydrobromide
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(3-fluoro-benzyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD06799780
• PubChem SID: 160977872
• PubChem CID: 24747103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16149193
• LogD (pH = 7.4): 1.8058094
• Log P: 3.0220032
• Molar Refractivity: 69.9019 cm^3
• Polarizability: 27.242693 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false