ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

C11H11ClF3NO4 — CID 134679497

IUPACethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCl)c(OC)c1OC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4/c1-3-19-10(17)6-5-16-7(4-12)9(18-2)8(6)20-11(13,14)15/h5H,3-4H2,1-2H3
InChIKeyXLWYNBZAMWQXIU-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.90
Rot. Bonds5

About ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134679497) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134679497
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CCl)c(OC)c1OC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4/c1-3-19-10(17)6-5-16-7(4-12)9(18-2)8(6)20-11(13,14)15/h5H,3-4H2,1-2H3
InChIKeyXLWYNBZAMWQXIU-UHFFFAOYSA-N
XLogP2.90
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679962
ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675689
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 5-(aminomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665016
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020
ethyl 4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679427
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
2-(chloromethyl)-3-methoxy-5-nitro-4-(trifluoromethoxy)pyridine
CID 118826839
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134679497) is ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cnc(CCl)c(OC)c1OC(F)(F)F.
What is the InChIKey of ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is XLWYNBZAMWQXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-3-19-10(17)6-5-16-7(4-12)9(18-2)8(6)20-11(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 313.66 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134679497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).