3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid

C13H14F3NO4 — CID 66916961

IUPAC3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid
SMILESCCc1cnc(OC(=O)CC(=O)O)c(C(F)(F)F)c1CC
InChIInChI=1S/C13H14F3NO4/c1-3-7-6-17-12(21-10(20)5-9(18)19)11(8(7)4-2)13(14,15)16/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyFSVZZRSGHMHYQO-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.61
Rot. Bonds5

About 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid

3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid (PubChem CID 66916961) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid
PubChem CID66916961
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid
SMILESCCc1cnc(OC(=O)CC(=O)O)c(C(F)(F)F)c1CC
InChIInChI=1S/C13H14F3NO4/c1-3-7-6-17-12(21-10(20)5-9(18)19)11(8(7)4-2)13(14,15)16/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyFSVZZRSGHMHYQO-UHFFFAOYSA-N
XLogP2.61
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid
CID 126666663
(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate
CID 76851845
3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid
CID 66916952
ethyl 2-[5-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682
2-[5-fluoro-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134680429
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
[4-ethyl-3-(trifluoromethyl)-2-pyridinyl] acetate
CID 66916945
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
CID 67244042
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
2-[4-(aminomethyl)-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118824185
methyl 2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133103864

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid (CID 66916961) is 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid is CCc1cnc(OC(=O)CC(=O)O)c(C(F)(F)F)c1CC.
What is the InChIKey of 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid?
The InChIKey is FSVZZRSGHMHYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-3-7-6-17-12(21-10(20)5-9(18)19)11(8(7)4-2)13(14,15)16/h6H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid?
3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-diethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 66916961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).