2-(2,2,2-trichloro-N-methylacetamido)acetic acid

• ChemBase ID: 45692
• Molecular Formular: C5H6Cl3NO3
• Molecular Mass: 234.46504
• Monoisotopic Mass: 232.9413261
• SMILES: C(=O)(C(Cl)(Cl)Cl)N(CC(=O)O)C
• Canonical SMILES: CN(C(=O)C(Cl)(Cl)Cl)CC(=O)O
• InChI: InChI=1S/C5H6Cl3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)
• InChIKey: FNELUBQIJXOFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trichloro-N-methylacetamido)acetic acid
• IUPAC Traditional name: (2,2,2-trichloro-N-methylacetamido)acetic acid
• Synonyms: 2-[Methyl(2,2,2-trichloroacetyl)amino]acetic acid

Database IDs

• MDL Number: MFCD13559727
• PubChem SID: 162050455
• PubChem CID: 21402666

CALCULATED PROPERTIES

• Acid pKa: 2.978022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8351289
• LogD (pH = 7.4): -2.8297076
• Log P: 0.64743555
• Molar Refractivity: 45.8585 cm^3
• Polarizability: 17.684406 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false