N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2,2,2-trifluoro-N-methylacetamide

• ChemBase ID: 174395
• Molecular Formular: C19H20F3NO3
• Molecular Mass: 367.3622096
• Monoisotopic Mass: 367.13952817
• SMILES: c1c(c(ccc1CCN(C(=O)C(F)(F)F)C)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(CCN(C(=O)C(F)(F)F)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C19H20F3NO3/c1-23(18(24)19(20,21)22)11-10-14-8-9-16(17(12-14)25-2)26-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: GJPAPPQPMSBVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2,2,2-trifluoro-N-methylacetamide
• IUPAC Traditional name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2,2,2-trifluoro-N-methylacetamide
• Synonyms: N-Methyl-N-trifluoroacetyl-4-benzyloxy-3-methoxyphenethylamine

Database IDs

• CAS Number: 1076198-60-1
• PubChem SID: 164230305
• PubChem CID: 29984502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9716573
• LogD (pH = 7.4): 3.9716573
• Log P: 3.9716573
• Molar Refractivity: 92.1761 cm^3
• Polarizability: 34.60059 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 74-76°C

Safety Information

• Storage Condition: -20°C Freezer