ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

C10H9BrF3NO2 — CID 69441065

IUPACethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(CBr)n1
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)7-4-3-6(10(12,13)14)8(5-11)15-7/h3-4H,2,5H2,1H3
InChIKeyDVQZJJVDWNWCBL-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.17
Rot. Bonds3

About ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 69441065) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID69441065
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Nameethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(CBr)n1
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)7-4-3-6(10(12,13)14)8(5-11)15-7/h3-4H,2,5H2,1H3
InChIKeyDVQZJJVDWNWCBL-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-ethenyl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 69441068
ethyl 5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096834
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
CID 66545150
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097922
ethyl 5-amino-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028937
ethyl 2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine-5-carboxylate
CID 157454103
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134672513
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 69441065) is ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(C(F)(F)F)c(CBr)n1.
What is the InChIKey of ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is DVQZJJVDWNWCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-2-17-9(16)7-4-3-6(10(12,13)14)8(5-11)15-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 312.09 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 69441065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).