ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate

C11H11ClF3NO4 — CID 134681855

IUPACethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC)cc(CCl)nc1OC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4/c1-3-19-10(17)8-7(18-2)4-6(5-12)16-9(8)20-11(13,14)15/h4H,3,5H2,1-2H3
InChIKeyZGDWGYDLDOFIBN-UHFFFAOYSA-N
MW313.66 g/mol
LogP2.90
Rot. Bonds5

About ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134681855) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134681855
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC)cc(CCl)nc1OC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4/c1-3-19-10(17)8-7(18-2)4-6(5-12)16-9(8)20-11(13,14)15/h4H,3,5H2,1-2H3
InChIKeyZGDWGYDLDOFIBN-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 4-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134680122
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
ethyl 6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663608
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
6-(chloromethyl)-4-methoxy-3-nitro-2-(trifluoromethoxy)pyridine
CID 134670317
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
ethyl 3-hydroxy-5-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134665109
ethyl 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484
methyl 6-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134673063
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
6-(chloromethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134672327
ethyl 5-(aminomethyl)-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660436

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134681855) is ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(OC)cc(CCl)nc1OC(F)(F)F.
What is the InChIKey of ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is ZGDWGYDLDOFIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-3-19-10(17)8-7(18-2)4-6(5-12)16-9(8)20-11(13,14)15/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-(chloromethyl)-4-methoxy-2-(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)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134681855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).