ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate

C11H10F5NO3 — CID 133102186

IUPACethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H10F5NO3/c1-2-20-7(18)4-5-3-6(9(12)13)8(11(14,15)16)17-10(5)19/h3,9H,2,4H2,1H3,(H,17,19)
InChIKeySRJUPKCPPGWFOG-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate

ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate (PubChem CID 133102186) has the molecular formula C11H10F5NO3 and a molecular weight of 299.20 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate
PubChem CID133102186
Molecular FormulaC11H10F5NO3
Molecular Weight299.20 g/mol
Exact Mass299.06
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H10F5NO3/c1-2-20-7(18)4-5-3-6(9(12)13)8(11(14,15)16)17-10(5)19/h3,9H,2,4H2,1H3,(H,17,19)
InChIKeySRJUPKCPPGWFOG-UHFFFAOYSA-N
XLogP2.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
5-(difluoromethyl)-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 130083825
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133101822
ethyl 2-[6-amino-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093525
ethyl 2-[6-(difluoromethyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]acetate
CID 133103499
3-(difluoromethyl)-5-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 130083807
ethyl 2-[4-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-2-yl]acetate
CID 133103249
ethyl 2-[4-(difluoromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134680673
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021
ethyl 2-[4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093259
ethyl 2-[5-(difluoromethyl)-3-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103382
ethyl 2-[2-(difluoromethyl)-5-fluoro-6-oxo-1H-pyridin-3-yl]acetate
CID 133106232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate (CID 133102186) is ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate is CCOC(=O)Cc1cc(C(F)F)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate?
The InChIKey is SRJUPKCPPGWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO3/c1-2-20-7(18)4-5-3-6(9(12)13)8(11(14,15)16)17-10(5)19/h3,9H,2,4H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate?
ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate has a molecular weight of 299.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 133102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).