bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate

• ChemBase ID: 96221
• Molecular Formular: C14H20F8N2O9
• Molecular Mass: 512.3038256
• Monoisotopic Mass: 512.10410599
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.O
• InChI: InChI=1S/2C7H9F4NO4.H2O/c2*1-2-16-5(14)6(15,7(9,10)11)12-4(13)3-8;/h2*15H,2-3H2,1H3,(H,12,13);1H2
• InChIKey: KEGSDZFNEDTAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate
• IUPAC Traditional name: bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate
• Synonyms: ethyl 3,3,3-trifluoro-2-[(2-fluoroacetyl)amino]-2-hydroxypropanoate hemihydrate

Database IDs

• MDL Number: MFCD00275996
• PubChem SID: 162082870
• PubChem CID: 2781160

CALCULATED PROPERTIES

• Acid pKa: 6.026124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27773827
• LogD (pH = 7.4): -0.6193884
• Log P: 0.3774745
• Molar Refractivity: 41.7128 cm^3
• Polarizability: 16.132376 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false