2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid

C13H13F3O3 — CID 54206049

IUPAC2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3O3/c1-3-13(4-2,12(18)19)11(17)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyPSNMJWBENLZZCA-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.18
Rot. Bonds5

About 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid

2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid (PubChem CID 54206049) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid
PubChem CID54206049
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3O3/c1-3-13(4-2,12(18)19)11(17)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyPSNMJWBENLZZCA-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid (CID 54206049) is 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid is CCC(CC)(C(=O)O)C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid?
The InChIKey is PSNMJWBENLZZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-3-13(4-2,12(18)19)11(17)7-5-9(15)10(16)6-8(7)14/h5-6H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid?
2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid is sourced from PubChem (CID 54206049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).