6,6,6-trifluoro-5-methoxy-2-(phenylformamido)hexanoic acid

• ChemBase ID: 280233
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(CCC(NC(=O)c1ccccc1)C(=O)O)OC)(F)(F)F
• Canonical SMILES: COC(C(F)(F)F)CCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H16F3NO4/c1-22-11(14(15,16)17)8-7-10(13(20)21)18-12(19)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OFQLCHYFCFLBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,6-trifluoro-5-methoxy-2-(phenylformamido)hexanoic acid
• IUPAC Traditional name: 6,6,6-trifluoro-5-methoxy-2-(phenylformamido)hexanoic acid
• Synonyms: 2-(benzoylamino)-6,6,6-trifluoro-5-methoxyhexanoic acid

Database IDs

• MDL Number: MFCD09702244
• PubChem SID: 180665764
• PubChem CID: 16228885

CALCULATED PROPERTIES

• Acid pKa: 3.8541021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6327407
• LogD (pH = 7.4): -0.95399123
• Log P: 2.282712
• Molar Refractivity: 71.5368 cm^3
• Polarizability: 26.775152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%