[2-(3-fluorophenyl)ethyl](propyl)amine hydrochloride

• ChemBase ID: 274419
• Molecular Formular: C11H17ClFN
• Molecular Mass: 217.7107832
• Monoisotopic Mass: 217.10335545
• SMILES: c1c(F)cccc1CCNCCC.Cl
• Canonical SMILES: CCCNCCc1cccc(c1)F.Cl
• InChI: InChI=1S/C11H16FN.ClH/c1-2-7-13-8-6-10-4-3-5-11(12)9-10;/h3-5,9,13H,2,6-8H2,1H3;1H
• InChIKey: CITGVAFEVUSSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenyl)ethyl](propyl)amine hydrochloride
• IUPAC Traditional name: [2-(3-fluorophenyl)ethyl](propyl)amine hydrochloride
• Synonyms: [2-(3-fluorophenyl)ethyl](propyl)amine hydrochloride

Database IDs

• MDL Number: MFCD18838804
• PubChem SID: 164330329
• PubChem CID: 54593159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38598382
• LogD (pH = 7.4): 0.15065986
• Log P: 2.8422883
• Molar Refractivity: 53.55 cm^3
• Polarizability: 20.63346 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%