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

• ChemBase ID: 179048
• Molecular Formular: C18H18F3NO3
• Molecular Mass: 353.3356296
• Monoisotopic Mass: 353.1238781
• SMILES: c1c(c(ccc1CCNC(=O)C(F)(F)F)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(CCNC(=O)C(F)(F)F)ccc1OCc1ccccc1
• InChI: InChI=1S/C18H18F3NO3/c1-24-16-11-13(9-10-22-17(23)18(19,20)21)7-8-15(16)25-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: DXTHXWRGUMQVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2,2,2-trifluoroacetamide
• Synonyms: N-(4-Benzyloxy-3-methoxyphenethyl)-2,2,2-trifluoroacetamide; 2,2,2-Trifluoro-N-[2-[3-methoxy-4-(phenylmethoxy)phenyl]ethyl]acetamide; N-Trifluoroacetyl-4-benzyloxy-3-methoxyphenethylamine

Database IDs

• CAS Number: 1076199-49-9
• PubChem SID: 164234958
• PubChem CID: 29987728

CALCULATED PROPERTIES

• Acid pKa: 6.226025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6824026
• LogD (pH = 7.4): 2.977575
• Log P: 3.7479813
• Molar Refractivity: 87.2794 cm^3
• Polarizability: 32.779716 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Condition: Refrigerator