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

• ChemBase ID: 41171
• Molecular Formular: C11H9F4NO3
• Molecular Mass: 279.1876728
• Monoisotopic Mass: 279.05185603
• SMILES: c1c(ccc(c1)C(CC(=O)O)NC(=O)C(F)(F)F)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F4NO3/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: NPQRPZRZZQVZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117291-16-4
• MDL Number: MFCD01366669
• PubChem SID: 162045934
• PubChem CID: 2783030

CALCULATED PROPERTIES

• Acid pKa: 3.7428384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19304408
• LogD (pH = 7.4): -2.1475966
• Log P: 1.9676546
• Molar Refractivity: 55.656 cm^3
• Polarizability: 20.708427 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

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

Product Information

• Purity: >95%