6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoic acid

• ChemBase ID: 280848
• Molecular Formular: C13H15F2NO4
• Molecular Mass: 287.2593064
• Monoisotopic Mass: 287.09691441
• SMILES: C(=O)(NC(C(=O)O)CCC(C(F)F)O)c1ccccc1
• Canonical SMILES: OC(C(F)F)CCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H15F2NO4/c14-11(15)10(17)7-6-9(13(19)20)16-12(18)8-4-2-1-3-5-8/h1-5,9-11,17H,6-7H2,(H,16,18)(H,19,20)
• InChIKey: IKVLZRYMBYIKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoic acid
• IUPAC Traditional name: 6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoic acid
• Synonyms: 2-(benzoylamino)-6,6-difluoro-5-hydroxyhexanoic acid

Database IDs

• MDL Number: MFCD09971705
• PubChem SID: 180666379
• PubChem CID: 43810880

CALCULATED PROPERTIES

• Acid pKa: 3.8850267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46931446
• LogD (pH = 7.4): -2.070444
• Log P: 1.150825
• Molar Refractivity: 65.8959 cm^3
• Polarizability: 25.02115 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%