ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(N-methylpentafluorobenzamido)phenyl]propanoate

• ChemBase ID: 95831
• Molecular Formular: C19H13F8NO4
• Molecular Mass: 471.2980456
• Monoisotopic Mass: 471.07168366
• SMILES: N(c1ccc(cc1)C(C(F)(F)F)(C(=O)OCC)O)(C(=O)c1c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(cc1)N(C(=O)c1c(F)c(F)c(c(c1F)F)F)C)O
• InChI: InChI=1S/C19H13F8NO4/c1-3-32-17(30)18(31,19(25,26)27)8-4-6-9(7-5-8)28(2)16(29)10-11(20)13(22)15(24)14(23)12(10)21/h4-7,31H,3H2,1-2H3
• InChIKey: WYXJTJDFCMNTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(N-methylpentafluorobenzamido)phenyl]propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(N-methylpentafluorobenzamido)phenyl]propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[methyl(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl}propanoate

Database IDs

• MDL Number: MFCD00830488
• PubChem SID: 162082480
• PubChem CID: 2780481

CALCULATED PROPERTIES

• Acid pKa: 8.362174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.098457
• LogD (pH = 7.4): 4.054129
• Log P: 4.0990524
• Molar Refractivity: 93.3677 cm^3
• Polarizability: 34.04297 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true