ethyl 3-bromo-5-fluoropyridine-4-carboxylate

C8H7BrFNO2 — CID 46311470

IUPACethyl 3-bromo-5-fluoropyridine-4-carboxylate
SMILESCCOC(=O)c1c(F)cncc1Br
InChIInChI=1S/C8H7BrFNO2/c1-2-13-8(12)7-5(9)3-11-4-6(7)10/h3-4H,2H2,1H3
InChIKeyKDHLLUHMPGJYDM-UHFFFAOYSA-N
MW248.05 g/mol
LogP2.16
Rot. Bonds2

About ethyl 3-bromo-5-fluoropyridine-4-carboxylate

ethyl 3-bromo-5-fluoropyridine-4-carboxylate (PubChem CID 46311470) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is ethyl 3-bromo-5-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-fluoropyridine-4-carboxylate
PubChem CID46311470
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Nameethyl 3-bromo-5-fluoropyridine-4-carboxylate
SMILESCCOC(=O)c1c(F)cncc1Br
InChIInChI=1S/C8H7BrFNO2/c1-2-13-8(12)7-5(9)3-11-4-6(7)10/h3-4H,2H2,1H3
InChIKeyKDHLLUHMPGJYDM-UHFFFAOYSA-N
XLogP2.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-fluoropyridine-4-carboxylate?
The IUPAC name of ethyl 3-bromo-5-fluoropyridine-4-carboxylate (CID 46311470) is ethyl 3-bromo-5-fluoropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-fluoropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-fluoropyridine-4-carboxylate is CCOC(=O)c1c(F)cncc1Br.
What is the InChIKey of ethyl 3-bromo-5-fluoropyridine-4-carboxylate?
The InChIKey is KDHLLUHMPGJYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-2-13-8(12)7-5(9)3-11-4-6(7)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-fluoropyridine-4-carboxylate?
ethyl 3-bromo-5-fluoropyridine-4-carboxylate has a molecular weight of 248.05 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-fluoropyridine-4-carboxylate is sourced from PubChem (CID 46311470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).