1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 132717
• Molecular Formular: C16H17ClF3NO
• Molecular Mass: 331.7604896
• Monoisotopic Mass: 331.09507651
• SMILES: c1ccc(cc1)C(CCN)Oc1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C16H16F3NO.ClH/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;/h1-9,15H,10-11,20H2;1H
• InChIKey: GMTWWEPBGGXBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: seproxetine hydrochloride
• Synonyms: (±)-γ-(4-Trifluoromethylphenoxy)benzenepropanamine hydrochloride; Norfluoxetine hydrochloride

Database IDs

• CAS Number: 57226-68-3
• MDL Number: MFCD01321043
• PubChem SID: 162226994; 24894760
• PubChem CID: 151371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7320839
• LogD (pH = 7.4): 1.4558952
• Log P: 3.7406392
• Molar Refractivity: 75.5929 cm^3
• Polarizability: 28.61059 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: >4 mg/mL
• Apperance: yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%

DETAILS

Sigma Aldrich - F133

Caution
Hygroscopic, photosensitive
Legal Information
Sold under license from Eli Lilly and Company.
Biochem/physiol Actions
Fluoxetine metabolite; more potent inhibitor of serotonin uptake than fluoxetine with a half-life in vivo of 5-7 days.