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

• ChemBase ID: 40099
• Molecular Formular: C11H9F3N2O5
• Molecular Mass: 306.1947696
• Monoisotopic Mass: 306.04635606
• SMILES: c1c(ccc(c1)C(CC(=O)O)NC(=O)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O5/c12-11(13,14)10(19)15-8(5-9(17)18)6-1-3-7(4-2-6)16(20)21/h1-4,8H,5H2,(H,15,19)(H,17,18)
• InChIKey: OJABKAZQBHGKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02661624
• PubChem SID: 162044862
• PubChem CID: 2768172

CALCULATED PROPERTIES

• Acid pKa: 3.5623624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53125966
• LogD (pH = 7.4): -2.4482884
• Log P: 1.7649368
• Molar Refractivity: 62.7643 cm^3
• Polarizability: 22.950298 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%