2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid

C8H12F3NO3 — CID 82820733

IUPAC2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,6(14)15)5(13)12-4-3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCNYHCVVXYFELOH-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.17
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid

2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid (PubChem CID 82820733) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid
PubChem CID82820733
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,6(14)15)5(13)12-4-3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCNYHCVVXYFELOH-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid (CID 82820733) is 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid is CC(C)(C(=O)O)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid?
The InChIKey is CNYHCVVXYFELOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-7(2,6(14)15)5(13)12-4-3-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid?
2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(3,3,3-trifluoropropylamino)propanoic acid is sourced from PubChem (CID 82820733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).