2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetic acid

• ChemBase ID: 261327
• Molecular Formular: C5H6F3NO4
• Molecular Mass: 201.1006496
• Monoisotopic Mass: 201.02489234
• SMILES: C(COC(=O)NCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H6F3NO4/c6-5(7,8)2-13-4(12)9-1-3(10)11/h1-2H2,(H,9,12)(H,10,11)
• InChIKey: NHKPMEUDEOXKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: {[(2,2,2-trifluoroethoxy)carbonyl]amino}acetic acid
• Synonyms: 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD00837268
• PubChem SID: 164317237
• PubChem CID: 45791771

CALCULATED PROPERTIES

• Acid pKa: 3.197165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0341978
• LogD (pH = 7.4): -3.2003171
• Log P: 0.24575841
• Molar Refractivity: 32.5209 cm^3
• Polarizability: 12.516723 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%