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

• ChemBase ID: 30455
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c12c(OCO1)ccc(c2)CNCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16FNO2/c17-14-4-1-12(2-5-14)7-8-18-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,18H,7-8,10-11H2
• InChIKey: GIHYLDHKZINEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01817800
• PubChem SID: 160993762
• PubChem CID: 1615490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1289934
• LogD (pH = 7.4): 1.1745982
• Log P: 3.3106644
• Molar Refractivity: 74.6569 cm^3
• Polarizability: 29.00801 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