[2-(3-fluorophenoxy)ethyl](methyl)amine hydrochloride

• ChemBase ID: 15332
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1c(F)cccc1OCCNC.Cl
• Canonical SMILES: CNCCOc1cccc(c1)F.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-11-5-6-12-9-4-2-3-8(10)7-9;/h2-4,7,11H,5-6H2,1H3;1H
• InChIKey: YVHCGBUSVQQYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenoxy)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [2-(3-fluorophenoxy)ethyl](methyl)amine hydrochloride
• Synonyms: 2-(3-Fluorophenoxy)-N-methyl-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD08721749
• PubChem SID: 160978639
• PubChem CID: 17170919

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.5769988
• LogD (pH = 7.4): -0.4712554
• Log P: 1.593873
• Molar Refractivity: 45.462 cm^3
• Polarizability: 17.713448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false