3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid

• ChemBase ID: 41168
• Molecular Formular: C11H9ClF3NO3
• Molecular Mass: 295.6422696
• Monoisotopic Mass: 295.02230549
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
• InChIKey: VKCARISYMQSVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid
• Synonyms: 3-(4-Chlorophenyl)-3-[(trifluoroacetyl)amino]propanoic acid; 3-(4-Chlorophenyl)-3-[(trifluoroacetyl)amino]propionic acid; 3-(4-Chlorophenyl)-3-(trifluoroacetamido)propanoic acid; 3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid; 3-(4-Chlorophenyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid

Database IDs

• CAS Number: 117291-25-5
• MDL Number: MFCD03791205
• PubChem SID: 162045931
• PubChem CID: 2783028

CALCULATED PROPERTIES

• Acid pKa: 3.7639284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2961466
• LogD (pH = 7.4): -1.6754183
• Log P: 2.4289973
• Molar Refractivity: 60.2444 cm^3
• Polarizability: 22.797844 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 165 °C; 162-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%