4-(trifluoroacetamido)(2H4)benzoic acid

• ChemBase ID: 179041
• Molecular Formular: C9H6F3NO3
• Molecular Mass: 233.1440496
• Monoisotopic Mass: 233.02997772
• SMILES: c1c(ccc(c1)C(=O)O)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H6F3NO3/c10-9(11,12)8(16)13-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,13,16)(H,14,15)
• InChIKey: TZDURDLECJWHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetamido)(^2H₄)benzoic acid
• IUPAC Traditional name: 4-(trifluoroacetamido)(^2H₄)benzoic acid
• Synonyms: 4-[(2,2,2-Trifluoroacetyl)amino]benzoic Acid-d4; p-(Trifluoroacetamido)benzoic Acid-d4; NSC 150503-d4; 4-(Trifluoroacetylamino)benzoic Acid-d4

Database IDs

• CAS Number: 461426-32-4
• PubChem SID: 164234951
• PubChem CID: 71752749

CALCULATED PROPERTIES

• Acid pKa: 4.141391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6265639
• LogD (pH = 7.4): -1.0717036
• Log P: 2.0008678
• Molar Refractivity: 49.1874 cm^3
• Polarizability: 17.230555 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - T786747

Intermediate in the production of labelled Folic Acid

REFERENCES

• Jones, P., et al.: J. Med. Chem., 41, 3062 (1998)
• Uto, Y., et al.: Bioorg. Med. Chem., 16, 6042 (1998)