5-{[(benzyloxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid

• ChemBase ID: 282273
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(NC(=O)OCc1ccccc1)CCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCCC(C(F)(F)F)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(7-4-8-12(19)20)18-13(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)
• InChIKey: FWIDSTKDOIKMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(benzyloxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid
• IUPAC Traditional name: 5-{[(benzyloxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid
• Synonyms: 5-{[(benzyloxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid

Database IDs

• MDL Number: MFCD17977165
• PubChem SID: 180667804
• PubChem CID: 11290134

CALCULATED PROPERTIES

• Acid pKa: 4.074094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5617507
• LogD (pH = 7.4): -0.11498023
• Log P: 3.0002413
• Molar Refractivity: 70.8591 cm^3
• Polarizability: 26.964151 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%