ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

C11H10F3NO3 — CID 134461725

IUPACethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)cc1CC=O
InChIInChI=1S/C11H10F3NO3/c1-2-18-10(17)9-7(3-4-16)5-8(6-15-9)11(12,13)14/h4-6H,2-3H2,1H3
InChIKeyCBIBLCYYKRDMIT-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.02
Rot. Bonds4

About ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134461725) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134461725
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)cc1CC=O
InChIInChI=1S/C11H10F3NO3/c1-2-18-10(17)9-7(3-4-16)5-8(6-15-9)11(12,13)14/h4-6H,2-3H2,1H3
InChIKeyCBIBLCYYKRDMIT-UHFFFAOYSA-N
XLogP2.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-acetyl-5-(trifluoromethyl)-3-pyridinyl]acetaldehyde
CID 126498057
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134664348
ethyl 3-(phosphanylamino)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461260
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
ethyl 3,5-diethylpyridine-2-carboxylate
CID 67884033
ethyl 6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 2809345
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
hydrazine;3-(3-methoxypropyl)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 174907680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 134461725) is ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)(F)F)cc1CC=O.
What is the InChIKey of ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is CBIBLCYYKRDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-2-18-10(17)9-7(3-4-16)5-8(6-15-9)11(12,13)14/h4-6H,2-3H2,1H3.
What are the key properties of ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 261.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134461725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).