ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

C11H11ClF3NO4 — CID 134680292

IUPACethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c[nH]c(CCl)c(OC(F)(F)F)c1=O
InChIInChI=1S/C11H11ClF3NO4/c1-2-19-8(17)3-6-5-16-7(4-12)10(9(6)18)20-11(13,14)15/h5H,2-4H2,1H3,(H,16,18)
InChIKeyHHJJGQUTPOQEJW-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (PubChem CID 134680292) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
PubChem CID134680292
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c[nH]c(CCl)c(OC(F)(F)F)c1=O
InChIInChI=1S/C11H11ClF3NO4/c1-2-19-8(17)3-6-5-16-7(4-12)10(9(6)18)20-11(13,14)15/h5H,2-4H2,1H3,(H,16,18)
InChIKeyHHJJGQUTPOQEJW-UHFFFAOYSA-N
XLogP2.12
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
5-(fluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134679059
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661070
ethyl 2-[5-(chloromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134664506
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355
ethyl 2-[4-(fluoromethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134662070
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 118808776
ethyl 2-[6-(chloromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676827
ethyl 2-[6-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134660644
ethyl 5-methyl-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylate
CID 134665731
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (CID 134680292) is ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is CCOC(=O)Cc1c[nH]c(CCl)c(OC(F)(F)F)c1=O.
What is the InChIKey of ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The InChIKey is HHJJGQUTPOQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-2-19-8(17)3-6-5-16-7(4-12)10(9(6)18)20-11(13,14)15/h5H,2-4H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate has a molecular weight of 313.66 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 134680292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).