ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]-2,2-difluoropropanoate

• ChemBase ID: 63970
• Molecular Formular: C17H23F2NO4
• Molecular Mass: 343.3656264
• Monoisotopic Mass: 343.15951466
• SMILES: C(F)(F)(CN(Cc1ccccc1)CCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCN(CC(C(=O)OCC)(F)F)Cc1ccccc1
• InChI: InChI=1S/C17H23F2NO4/c1-3-23-15(21)10-11-20(12-14-8-6-5-7-9-14)13-17(18,19)16(22)24-4-2/h5-9H,3-4,10-13H2,1-2H3
• InChIKey: QMSSIOMZIPGJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]-2,2-difluoropropanoate
• IUPAC Traditional name: ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]-2,2-difluoropropanoate
• Synonyms: Ethyl 3-(benzyl(3-ethoxy-3-oxopropyl)-amino)-2,2-difluoropropanoate

Database IDs

• CAS Number: 851314-55-1
• MDL Number: MFCD18433564
• PubChem SID: 162029709
• PubChem CID: 59442745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8560562
• LogD (pH = 7.4): 3.113542
• Log P: 3.118047
• Molar Refractivity: 85.3229 cm^3
• Polarizability: 33.14575 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%