N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 62010
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: c12cc(NCc3c(F)cccc3)ccc1OCCO2
• Canonical SMILES: Fc1ccccc1CNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H14FNO2/c16-13-4-2-1-3-11(13)10-17-12-5-6-14-15(9-12)19-8-7-18-14/h1-6,9,17H,7-8,10H2
• InChIKey: QHJHQJLKWLBVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-(2-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD08899394
• PubChem SID: 162027749
• PubChem CID: 18778411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7912
• LogD (pH = 7.4): 2.825871
• Log P: 2.8263316
• Molar Refractivity: 72.0382 cm^3
• Polarizability: 26.868967 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false