2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C7H10F3NO3 — CID 114897410

IUPAC2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-4(6(13)14)5(12)11(2)3-7(8,9)10/h4H,3H2,1-2H3,(H,13,14)
InChIKeyGXCZSPVGILVYJA-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.73
Rot. Bonds3

About 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 114897410) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID114897410
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-4(6(13)14)5(12)11(2)3-7(8,9)10/h4H,3H2,1-2H3,(H,13,14)
InChIKeyGXCZSPVGILVYJA-UHFFFAOYSA-N
XLogP0.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 114897410) is 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is GXCZSPVGILVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-4(6(13)14)5(12)11(2)3-7(8,9)10/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 114897410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).