[1-(4-fluorophenyl)propan-2-yl](2H3)methylamine hydrochloride

• ChemBase ID: 169145
• Molecular Formular: C10H15ClFN
• Molecular Mass: 203.6842032
• Monoisotopic Mass: 203.08770539
• SMILES: c1c(ccc(c1)CC(NC)C)F.Cl
• Canonical SMILES: CNC(Cc1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C10H14FN.ClH/c1-8(12-2)7-9-3-5-10(11)6-4-9;/h3-6,8,12H,7H2,1-2H3;1H
• InChIKey: ATENQHYHZHUQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)propan-2-yl](^2H₃)methylamine hydrochloride
• IUPAC Traditional name: [1-(4-fluorophenyl)propan-2-yl](^2H₃)methylamine hydrochloride
• Synonyms: 4-Fluoro-[N-(methyl-d3)-α-methyl]benzeneethanamine Hydrochloride; 1-(4-Fluorophenyl)-2-[(methyl-d3)amino]propane Hydrochloride; p-Fluoro-[N-(methyl-d3)-α-methyl]benzeneethanamineHydrochloride; 4-Fluoro Methamphetamine-d3 Hydrochloride

Database IDs

• PubChem SID: 162263277
• PubChem CID: 71316840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8462444
• LogD (pH = 7.4): -0.25802657
• Log P: 2.3795328
• Molar Refractivity: 48.6962 cm^3
• Polarizability: 18.789934 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593107

A labelled analog of Methamphetamine (M258795). Controlled substance.

REFERENCES

• Rosner, P. et al.: For. Sci. Int., 148, 143 (2005)
• Curtis, B., et al.: J. Anal. Toxicol., 27, 493 (2005)
• Staack, R., et al.: Curr. Drug Metab., 6, 259 (2005)
• Pichini, S., et al.: J. Pharm. Biomed. Anal., 47, 335 (2005)