2-(trifluoroacetamido)acetic acid

• ChemBase ID: 179058
• Molecular Formular: C4H4F3NO3
• Molecular Mass: 171.0746696
• Monoisotopic Mass: 171.01432765
• SMILES: C(=O)(NCC(=O)O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCC(=O)O
• InChI: InChI=1S/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)
• InChIKey: IFAXXCBMQJNCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoroacetamido)acetic acid
• IUPAC Traditional name: (trifluoroacetamido)acetic acid
• Synonyms: N-(2,2,2-Trifluoroacetyl)glycine; N-Trifluoroacetylglycine; [(trifluoroacetyl)amino]acetic acid; N-(Trifluoroacetyl)glycine

Database IDs

• CAS Number: 383-70-0
• MDL Number: MFCD00029784
• PubChem SID: 164234968
• PubChem CID: 136227

CALCULATED PROPERTIES

• Acid pKa: 2.9530723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.948317
• LogD (pH = 7.4): -4.4870553
• Log P: -0.19630031
• Molar Refractivity: 26.4574 cm^3
• Polarizability: 9.988553 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%; 98%