1-(4-fluorophenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase ID: 169121
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1c(ccc(c1)C(=O)C(NC)C)F.Cl
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c1-7(12-2)10(13)8-3-5-9(11)6-4-8;/h3-7,12H,1-2H3;1H
• InChIKey: AQIZJTCPVRVBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• Synonyms: 1-(4-Fluorophenyl)-2-(methylamino)-1-propanone-d3 Hydrochloride; 4'-Fluoro-2-(methylamino)propiophenone-d3 Hydrochloride; 4’-Fluoromethcathinone-d3 Hydrochloride; 4-Fluoroephedrone-d3 Hydrochloride

Database IDs

• PubChem SID: 162263253
• PubChem CID: 71316827

CALCULATED PROPERTIES

• Acid pKa: 18.567005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65952235
• LogD (pH = 7.4): 1.0720284
• Log P: 1.75081
• Molar Refractivity: 49.3054 cm^3
• Polarizability: 18.928438 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Beige Solid
• Melting Point: 227-230°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F591582

An aromatic fluoro derivative which shows antithyroidal, bacteriostatic, and bactericidal action. A new substance of abuse.