2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate

• ChemBase ID: 104134
• Molecular Formular: C19H20F3NO2
• Molecular Mass: 351.3628096
• Monoisotopic Mass: 351.14461355
• SMILES: CC(Cc1cc(ccc1)C(F)(F)F)NCCOC(=O)c1ccccc1
• Canonical SMILES: CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1
• InChI: InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
• InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate
• IUPAC Traditional name: benfluorex
• Synonyms: 2-[[1-Methyl-2-[3-(trifluoromethyl)-phenyl]ethyl]amino]ethanol benzoate ester; BENFLUOREX

Database IDs

• CAS Number: 23602-78-0
• EC Number: 245-777-9
• PubChem SID: 162091521
• PubChem CID: 2318
• ATC CODE: A10BX06
• CHEMBL: 400599
• Chemspider ID: 2228
• KEGG ID: D07192
• Unique Ingredient Identifier: 403FO0NQG3
• Wikipedia Title: Benfluorex

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8231815
• LogD (pH = 7.4): 3.1831942
• Log P: 4.919877
• Molar Refractivity: 90.5678 cm^3
• Polarizability: 34.142334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal

DETAILS

MP Biomedicals - 02154820

(2-[[1-Methyl-2-[3-(trifluoromethyl)-phenyl]ethyl]amino]ethanol benzoate ester) Hydrochloride