ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

C9H7BrF3NO2 — CID 90010096

IUPACethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-8(15)5-3-6(10)7(14-4-5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyCFGVDQHPCAOROY-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.04
Rot. Bonds2

About ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 90010096) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID90010096
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Nameethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-8(15)5-3-6(10)7(14-4-5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyCFGVDQHPCAOROY-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (CID 90010096) is ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)c(Br)c1.
What is the InChIKey of ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CFGVDQHPCAOROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-2-16-8(15)5-3-6(10)7(14-4-5)9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-bromo-6-(trifluoromethyl)pyridine-3-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 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 90010096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).