2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid

C6H6ClF3O3 — CID 53405991

IUPAC2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCCC(Cl)(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c1-2-5(7,4(12)13)3(11)6(8,9)10/h2H2,1H3,(H,12,13)
InChIKeySDORWENVVHLATI-UHFFFAOYSA-N
MW218.56 g/mol
LogP1.59
Rot. Bonds3

About 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid

2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 53405991) has the molecular formula C6H6ClF3O3 and a molecular weight of 218.56 g/mol. Its IUPAC name is 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID53405991
Molecular FormulaC6H6ClF3O3
Molecular Weight218.56 g/mol
Exact Mass218.00
IUPAC Name2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCCC(Cl)(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c1-2-5(7,4(12)13)3(11)6(8,9)10/h2H2,1H3,(H,12,13)
InChIKeySDORWENVVHLATI-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.56
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid (CID 53405991) is 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid is CCC(Cl)(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is SDORWENVVHLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O3/c1-2-5(7,4(12)13)3(11)6(8,9)10/h2H2,1H3,(H,12,13).
What are the key properties of 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid?
2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 218.56 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethyl-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 53405991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).