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

• ChemBase ID: 14332
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: c12c(ccc(c1)CNCc1ccc(cc1)F)OCO2
• Canonical SMILES: Fc1ccc(cc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14FNO2/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
• InChIKey: QZYDHJQNBCPBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 346725-54-0
• MDL Number: MFCD01135961
• PubChem SID: 160977639
• PubChem CID: 871499

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