2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid

C13H13F3O4 — CID 68637487

IUPAC2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1cc(F)cc(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-13(4-2,11(17)18)12(19)20-9-6-7(14)5-8(15)10(9)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyLTCMSFQMJBPOCL-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.90
Rot. Bonds5

About 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid

2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid (PubChem CID 68637487) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid
PubChem CID68637487
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1cc(F)cc(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-13(4-2,11(17)18)12(19)20-9-6-7(14)5-8(15)10(9)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyLTCMSFQMJBPOCL-UHFFFAOYSA-N
XLogP2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
CID 91695235
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid
CID 54206049
2-[5-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
CID 66743783
2-[4-(3-chlorophenyl)-2-methylphenoxy]carbonyl-2-ethylbutanoic acid
CID 66808837
(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate
CID 155578477
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-(2,3,5-trifluorophenoxy)ethanol
CID 143423169
1,2,5-trifluoro-3-(methoxymethoxy)benzene
CID 67531702
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid?
The IUPAC name of 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid (CID 68637487) is 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid is CCC(CC)(C(=O)O)C(=O)Oc1cc(F)cc(F)c1F.
What is the InChIKey of 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid?
The InChIKey is LTCMSFQMJBPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-13(4-2,11(17)18)12(19)20-9-6-7(14)5-8(15)10(9)16/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid?
2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2,3,5-trifluorophenoxy)carbonylbutanoic acid is sourced from PubChem (CID 68637487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).