methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride

• ChemBase ID: 172698
• Molecular Formular: C17H19ClF3NO
• Molecular Mass: 345.7870696
• Monoisotopic Mass: 345.11072657
• SMILES: c1cccc(c1)C(CCNC)Oc1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: CNCCC(c1ccccc1)Oc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C17H18F3NO.ClH/c1-21-11-10-16(13-6-3-2-4-7-13)22-15-9-5-8-14(12-15)17(18,19)20;/h2-9,12,16,21H,10-11H2,1H3;1H
• InChIKey: JCRCCLNIWABPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride
• IUPAC Traditional name: methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride
• Synonyms: N-Methyl-γ-[3-(trifluoromethyl)phenoxy]benzenepropanamine Hydrochloride; Meta Fluoxetine Hydrochloride

Database IDs

• CAS Number: 79088-29-2
• PubChem SID: 164228608
• PubChem CID: 57369875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• Molar Refractivity: 80.3675 cm^3
• Polarizability: 30.43911 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225820

Fluoxetine (F597100) meta isomer. Fluoxetine impurity.

REFERENCES

• Wong, D.T., et al.: J. Pharmacol. Experim. Therap., 193, 804 (1975)