3-phenyl-3-(trifluoroacetamido)propanoic acid

• ChemBase ID: 62558
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(C(=O)NC(CC(=O)O)c1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(6-9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
• InChIKey: SFOGCHRKQFVQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-(trifluoroacetamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-3-(trifluoroacetamido)propanoic acid
• Synonyms: 3-Phenyl-3-(2,2,2-trifluoro-acetylamino)-propionic acid; 3-phenyl-3-(trifluoroacetamido)propanoic acid

Database IDs

• MDL Number: MFCD00451455
• PubChem SID: 162028297
• PubChem CID: 3094367

CALCULATED PROPERTIES

• Acid pKa: 4.165854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33187237
• LogD (pH = 7.4): -1.9788225
• Log P: 1.8249526
• Molar Refractivity: 55.4396 cm^3
• Polarizability: 20.800758 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.814

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%