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

• ChemBase ID: 11097
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c12c(OCO1)ccc(c2)CNCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16FNO2/c17-14-4-2-1-3-13(14)7-8-18-10-12-5-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2
• InChIKey: NKLUAVMOIRKEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01135080
• PubChem SID: 160974404
• PubChem CID: 2055762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15635255
• LogD (pH = 7.4): 1.3381523
• Log P: 3.3106644
• Molar Refractivity: 74.6569 cm^3
• Polarizability: 29.009748 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false