2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid

C9H14F3NO3 — CID 82820842

IUPAC2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,7(15)16)6(14)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUNHVGACHSXWRGS-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.56
Rot. Bonds5

About 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid

2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid (PubChem CID 82820842) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid
PubChem CID82820842
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,7(15)16)6(14)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUNHVGACHSXWRGS-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid (CID 82820842) is 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid is CC(C)(C(=O)O)C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid?
The InChIKey is UNHVGACHSXWRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(2,7(15)16)6(14)13-5-3-4-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid?
2,2-dimethyl-3-oxo-3-(4,4,4-trifluorobutylamino)propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.56, 5 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-(4,4,4-trifluorobutylamino)propanoic acid is sourced from PubChem (CID 82820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).