[3-(2-ethoxyphenoxymethyl)-4-fluorophenyl]methanamine hydrochloride

• ChemBase ID: 261003
• Molecular Formular: C16H19ClFNO2
• Molecular Mass: 311.7789632
• Monoisotopic Mass: 311.10883475
• SMILES: c1(c(ccc(c1)CN)F)COc1c(OCC)cccc1.Cl
• Canonical SMILES: CCOc1ccccc1OCc1cc(CN)ccc1F.Cl
• InChI: InChI=1S/C16H18FNO2.ClH/c1-2-19-15-5-3-4-6-16(15)20-11-13-9-12(10-18)7-8-14(13)17;/h3-9H,2,10-11,18H2,1H3;1H
• InChIKey: BKVCZESCOJOLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-ethoxyphenoxymethyl)-4-fluorophenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2-ethoxyphenoxymethyl)-4-fluorophenyl]methanamine hydrochloride
• Synonyms: [3-(2-ethoxyphenoxymethyl)-4-fluorophenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197275
• PubChem SID: 164316913
• PubChem CID: 45791683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.030888628
• LogD (pH = 7.4): 1.0499165
• Log P: 3.0076547
• Molar Refractivity: 77.0354 cm^3
• Polarizability: 29.807913 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%