ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate

C9H7BrF3NO2 — CID 133097887

IUPACethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(Br)n1
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-7(10)14-6/h3-4H,2H2,1H3
InChIKeyCVRWIVKVUOXWOU-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.04
Rot. Bonds2

About ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate

ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133097887) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133097887
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Nameethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(Br)n1
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-7(10)14-6/h3-4H,2H2,1H3
InChIKeyCVRWIVKVUOXWOU-UHFFFAOYSA-N
XLogP3.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134664341
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 5-methyl-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
CID 134397104
ethyl 4-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134677221
ethyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133102463
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096774
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate (CID 133097887) is ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc(Br)n1.
What is the InChIKey of ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is CVRWIVKVUOXWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-2-16-8(15)6-3-5(9(11,12)13)4-7(10)14-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 298.06 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133097887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).