ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid

C10H10F3NO4 — CID 159414829

IUPACethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
SMILESCCOC(=O)C(F)(F)F.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C4H5F3O2/c8-6(9)5-2-1-3-7-4-5;1-2-9-3(8)4(5,6)7/h1-4H,(H,8,9);2H2,1H3
InChIKeyLPAMWAOBMBYPKE-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.89
Rot. Bonds2

About ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid

ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid (PubChem CID 159414829) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
PubChem CID159414829
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Nameethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
SMILESCCOC(=O)C(F)(F)F.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C4H5F3O2/c8-6(9)5-2-1-3-7-4-5;1-2-9-3(8)4(5,6)7/h1-4H,(H,8,9);2H2,1H3
InChIKeyLPAMWAOBMBYPKE-UHFFFAOYSA-N
XLogP1.89
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

iodoethane;pyridine-3-carboxylic acid
CID 158495952
ethyl 2-methylpyridine-3-carboxylate;pyridine-3-carboxylic acid
CID 161330561
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
1-ethoxypropan-2-ol;pyridine-3-carboxylic acid
CID 158241647
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl 3,3,3-trifluoro-2-(4-methylpiperazin-1-yl)-2-(pyridine-3-carbonylamino)propanoate
CID 5155959
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid (CID 159414829) is ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid is CCOC(=O)C(F)(F)F.O=C(O)c1cccnc1.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid?
The InChIKey is LPAMWAOBMBYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C4H5F3O2/c8-6(9)5-2-1-3-7-4-5;1-2-9-3(8)4(5,6)7/h1-4H,(H,8,9);2H2,1H3.
What are the key properties of ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid?
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid is sourced from PubChem (CID 159414829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).