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

C11H11BrF3NO4 — CID 134675576

IUPACethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(CBr)nc1OC
InChIInChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-7(20-11(13,14)15)4-6(5-12)16-9(8)18-2/h4H,3,5H2,1-2H3
InChIKeyNDBRTDKGGNNBKM-UHFFFAOYSA-N
MW358.11 g/mol
LogP3.06
Rot. Bonds5

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

ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134675576) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134675576
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Nameethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(CBr)nc1OC
InChIInChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-7(20-11(13,14)15)4-6(5-12)16-9(8)18-2/h4H,3,5H2,1-2H3
InChIKeyNDBRTDKGGNNBKM-UHFFFAOYSA-N
XLogP3.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 53.06
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)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681855
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
ethyl 4-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134680122
ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
ethyl 2-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668134
ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134672513
ethyl 2-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679137
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134667695
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134675576) is ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cc(CBr)nc1OC.
What is the InChIKey of ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is NDBRTDKGGNNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-7(20-11(13,14)15)4-6(5-12)16-9(8)18-2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 358.11 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).