ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

C11H11BrF3NO4 — CID 134663020

IUPACethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CBr)ncc(OC)c1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-6(4-12)16-5-7(18-2)9(8)20-11(13,14)15/h5H,3-4H2,1-2H3
InChIKeyWNTGHGQVMATXKU-UHFFFAOYSA-N
MW358.11 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134663020) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134663020
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Nameethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CBr)ncc(OC)c1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-6(4-12)16-5-7(18-2)9(8)20-11(13,14)15/h5H,3-4H2,1-2H3
InChIKeyWNTGHGQVMATXKU-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 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
2-(bromomethyl)-5-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113320
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
2-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118848308
ethyl 6-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679497
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057
ethyl 3-hydroxy-5-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134665109
ethyl 2-(fluoromethyl)-3-iodo-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676743
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
3-(bromomethyl)-5-methoxy-2-methyl-4-(trifluoromethoxy)pyridine
CID 130113341
ethyl 2-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134663020) is ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(CBr)ncc(OC)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is WNTGHGQVMATXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c1-3-19-10(17)8-6(4-12)16-5-7(18-2)9(8)20-11(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 2-(bromomethyl)-5-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 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134663020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).