(2H-1,3-benzodioxol-5-ylmethyl)[(4-fluorophenyl)methyl]amine hydrochloride

• ChemBase ID: 30729
• Molecular Formular: C15H15ClFNO2
• Molecular Mass: 295.7365032
• Monoisotopic Mass: 295.07753463
• SMILES: c12c(OCO1)ccc(c2)CNCc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)CNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C15H14FNO2.ClH/c16-13-4-1-11(2-5-13)8-17-9-12-3-6-14-15(7-12)19-10-18-14;/h1-7,17H,8-10H2;1H
• InChIKey: YSSRJWSXWVMZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(4-fluorophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(4-fluorophenyl)methyl]amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(4-fluoro-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD11506500
• PubChem SID: 160994036
• PubChem CID: 24746805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12155649
• LogD (pH = 7.4): 1.7396629
• Log P: 3.0220032
• Molar Refractivity: 69.9019 cm^3
• Polarizability: 27.242708 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