ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate

C10H8F5NO4 — CID 134664536

IUPACethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C10H8F5NO4/c1-2-19-9(18)6-5(20-10(13,14)15)3-4(7(11)12)16-8(6)17/h3,7H,2H2,1H3,(H,16,17)
InChIKeyBSNZDEXOCRJZIB-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.39
Rot. Bonds4

About ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate

ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate (PubChem CID 134664536) has the molecular formula C10H8F5NO4 and a molecular weight of 301.17 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
PubChem CID134664536
Molecular FormulaC10H8F5NO4
Molecular Weight301.17 g/mol
Exact Mass301.04
IUPAC Nameethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C10H8F5NO4/c1-2-19-9(18)6-5(20-10(13,14)15)3-4(7(11)12)16-8(6)17/h3,7H,2H2,1H3,(H,16,17)
InChIKeyBSNZDEXOCRJZIB-UHFFFAOYSA-N
XLogP2.39
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
methyl 2-[6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134662199
ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 134674785
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 2-(difluoromethyl)-3-hydroxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134677712
ethyl 3-amino-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133093415
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylate
CID 134665731
ethyl 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate (CID 134664536) is ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cc(C(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
The InChIKey is BSNZDEXOCRJZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO4/c1-2-19-9(18)6-5(20-10(13,14)15)3-4(7(11)12)16-8(6)17/h3,7H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate has a molecular weight of 301.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134664536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).