ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate

C11H9F6NO3 — CID 87426687

IUPACethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO3/c1-2-20-9(19)6-3-7(11(15,16)17)8(18-4-6)21-5-10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyAYBNNBBOOBHHCG-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.22
Rot. Bonds4

About ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87426687) has the molecular formula C11H9F6NO3 and a molecular weight of 317.19 g/mol. Its IUPAC name is ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87426687
Molecular FormulaC11H9F6NO3
Molecular Weight317.19 g/mol
Exact Mass317.05
IUPAC Nameethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO3/c1-2-20-9(19)6-3-7(11(15,16)17)8(18-4-6)21-5-10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyAYBNNBBOOBHHCG-UHFFFAOYSA-N
XLogP3.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
ethyl 5,8-dioxoquinoline-3-carboxylate
CID 11053454
[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl carbamate
CID 175338177
ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate (CID 87426687) is ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cnc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is AYBNNBBOOBHHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO3/c1-2-20-9(19)6-3-7(11(15,16)17)8(18-4-6)21-5-10(12,13)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 317.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87426687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).