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

C7H10F3NO3 — CID 62232465

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C7H10F3NO3/c1-2-11(4-7(8,9)10)5(12)3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyUFIAEGDAFZNPNG-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.87
Rot. Bonds4

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

3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 62232465) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID62232465
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C7H10F3NO3/c1-2-11(4-7(8,9)10)5(12)3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyUFIAEGDAFZNPNG-UHFFFAOYSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.87
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 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 62232465) is 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CCN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is UFIAEGDAFZNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-2-11(4-7(8,9)10)5(12)3-6(13)14/h2-4H2,1H3,(H,13,14).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).