[1-(4-fluorophenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 33327
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: c1(ccc(cc1)F)C(NC)C.Cl
• Canonical SMILES: CNC(c1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-7(11-2)8-3-5-9(10)6-4-8;/h3-7,11H,1-2H3;1H
• InChIKey: OGCJBMKSZJSIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(4-fluorophenyl)ethyl](methyl)amine hydrochloride
• Synonyms: N-[1-(4-Fluorophenyl)ethyl]-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD07838464
• PubChem SID: 160996634
• PubChem CID: 16278611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0904983
• LogD (pH = 7.4): -0.043074764
• Log P: 2.0908716
• Molar Refractivity: 43.9412 cm^3
• Polarizability: 17.022034 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.962

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl