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

C10H9BrF3NO4 — CID 134664441

IUPACethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(O)cnc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H9BrF3NO4/c1-2-18-9(17)7-5(3-11)8(15-4-6(7)16)19-10(12,13)14/h4,16H,2-3H2,1H3
InChIKeyCJXNFFWITJJUOQ-UHFFFAOYSA-N
MW344.08 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134664441) has the molecular formula C10H9BrF3NO4 and a molecular weight of 344.08 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134664441
Molecular FormulaC10H9BrF3NO4
Molecular Weight344.08 g/mol
Exact Mass342.97
IUPAC Nameethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(O)cnc(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H9BrF3NO4/c1-2-18-9(17)7-5(3-11)8(15-4-6(7)16)19-10(12,13)14/h4,16H,2-3H2,1H3
InChIKeyCJXNFFWITJJUOQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.08
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
CID 133102339
ethyl 3-hydroxy-5-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134665109
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667648
4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridin-3-ol
CID 134677098
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659144
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
ethyl 3-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665521
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate (CID 134664441) is ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate is CCOC(=O)c1c(O)cnc(OC(F)(F)F)c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is CJXNFFWITJJUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO4/c1-2-18-9(17)7-5(3-11)8(15-4-6(7)16)19-10(12,13)14/h4,16H,2-3H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate?
ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 344.08 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134664441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).