2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid

C5H6Cl3NO3 — CID 21402666

IUPAC2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)
InChIKeyFNELUBQIJXOFCS-UHFFFAOYSA-N
MW234.47 g/mol
LogP0.90
Rot. Bonds2

About 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid

2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid (PubChem CID 21402666) has the molecular formula C5H6Cl3NO3 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid
PubChem CID21402666
Molecular FormulaC5H6Cl3NO3
Molecular Weight234.47 g/mol
Exact Mass232.94
IUPAC Name2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)
InChIKeyFNELUBQIJXOFCS-UHFFFAOYSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.47
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[dimethylcarbamoyl(methyl)amino]acetic acid
CID 43135260
2-[carboxymethyl(methyl)amino]-2-oxoacetic acid
CID 14985601
2-[(2,2-dichloroacetyl)-methylamino]acetic acid
CID 21402665
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
2-[but-2-enoyl(methyl)amino]acetic acid
CID 74314380
ethane;2-[methyl(propanoyl)amino]acetic acid
CID 170570723
2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
CID 119172027
2-[(2-hydroxy-3,3-dimethylbutanoyl)-methylamino]acetic acid
CID 139777185
2-[methyl-(2-methyl-2-piperidin-3-ylpropanoyl)amino]acetic acid
CID 83199032
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
azane;2-(dimethylamino)acetic acid
CID 172828475
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid?
The IUPAC name of 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid (CID 21402666) is 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid is CN(CC(=O)O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid?
The InChIKey is FNELUBQIJXOFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11).
What are the key properties of 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid?
2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid has a molecular weight of 234.47 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid is sourced from PubChem (CID 21402666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).