methyl 6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoate

• ChemBase ID: 280232
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(CCC(NC(=O)c1ccccc1)C(=O)OC)O)(F)(F)F
• Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)CCC(C(F)(F)F)O
• InChI: InChI=1S/C14H16F3NO4/c1-22-13(21)10(7-8-11(19)14(15,16)17)18-12(20)9-5-3-2-4-6-9/h2-6,10-11,19H,7-8H2,1H3,(H,18,20)
• InChIKey: RKIFYUABMUZRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoate
• IUPAC Traditional name: methyl 6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoate
• Synonyms: methyl 2-(benzoylamino)-6,6,6-trifluoro-5-hydroxyhexanoate

Database IDs

• MDL Number: MFCD09702243
• PubChem SID: 180665763
• PubChem CID: 16228884

CALCULATED PROPERTIES

• Acid pKa: 11.404195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7854788
• LogD (pH = 7.4): 1.7854365
• Log P: 1.7854795
• Molar Refractivity: 71.5547 cm^3
• Polarizability: 26.936037 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%