ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate

C12H13BrF3NO4 — CID 134682417

IUPACethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(OC)c(OC(F)(F)F)n1
InChIInChI=1S/C12H13BrF3NO4/c1-3-20-9(18)5-8-4-7(6-13)10(19-2)11(17-8)21-12(14,15)16/h4H,3,5-6H2,1-2H3
InChIKeyNYEUUXPCFZUFQZ-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682417) has the molecular formula C12H13BrF3NO4 and a molecular weight of 372.14 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682417
Molecular FormulaC12H13BrF3NO4
Molecular Weight372.14 g/mol
Exact Mass371.00
IUPAC Nameethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(OC)c(OC(F)(F)F)n1
InChIInChI=1S/C12H13BrF3NO4/c1-3-20-9(18)5-8-4-7(6-13)10(19-2)11(17-8)21-12(14,15)16/h4H,3,5-6H2,1-2H3
InChIKeyNYEUUXPCFZUFQZ-UHFFFAOYSA-N
XLogP2.99
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.99
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 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660565
ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682168
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660433
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682417) is ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CBr)c(OC)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is NYEUUXPCFZUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO4/c1-3-20-9(18)5-8-4-7(6-13)10(19-2)11(17-8)21-12(14,15)16/h4H,3,5-6H2,1-2H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 372.14 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).