1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate

• ChemBase ID: 280849
• Molecular Formular: C18H22F3NO6
• Molecular Mass: 405.3655896
• Monoisotopic Mass: 405.13992209
• SMILES: C(CC(NC(=O)c1ccccc1)C(=O)OCC)(C(C(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccccc1)CC(C(C(F)(F)F)O)C(=O)OCC
• InChI: InChI=1S/C18H22F3NO6/c1-3-27-16(25)12(14(23)18(19,20)21)10-13(17(26)28-4-2)22-15(24)11-8-6-5-7-9-11/h5-9,12-14,23H,3-4,10H2,1-2H3,(H,22,24)
• InChIKey: ZHUZGBVQYFXUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-(phenylformamido)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate
• Synonyms: diethyl 2-(benzoylamino)-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioate

Database IDs

• MDL Number: MFCD09971706
• PubChem SID: 180666380
• PubChem CID: 43810881

CALCULATED PROPERTIES

• Acid pKa: 11.003989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.02364
• LogD (pH = 7.4): 2.0235336
• Log P: 2.0236416
• Molar Refractivity: 91.9069 cm^3
• Polarizability: 35.104893 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%