1-(3-fluorophenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase ID: 169119
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1(cccc(c1)C(=O)C(C)NC)F.Cl
• Canonical SMILES: CNC(C(=O)c1cccc(c1)F)C.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c1-7(12-2)10(13)8-4-3-5-9(11)6-8;/h3-7,12H,1-2H3;1H
• InChIKey: NPLXZPCXIHEMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-fluorophenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• Synonyms: 1-(3-Fluorophenyl)-2-(methylamino-d3)-1-propanone Hydrochloride; 3'-Fluoromethcathinone-d3 Hydrochloride; 3-Fluoroephedrone-d3 Hydrochloride

Database IDs

• PubChem SID: 162263251
• PubChem CID: 71316825

CALCULATED PROPERTIES

• Acid pKa: 18.276638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61384404
• LogD (pH = 7.4): 1.1135191
• Log P: 1.75081
• Molar Refractivity: 49.3054 cm^3
• Polarizability: 18.929134 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F591577

Labelled 3-Fluoroephedrone (F591575). The meta isomer of Fluoromethcathinone (F591580), a new substance of abuse.

REFERENCES

• Osorio-Olivares, M., et al.: Bioorg. Med. Chem., 12, 4055 (2004)
• Rosner, P., et al.: Forensic Sci. Int., 148, 143 (2004)