ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate

C9H7BrF3NO3 — CID 171029018

IUPACethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)ncc1Br
InChIInChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-3-7(14-4-6(5)10)17-9(11,12)13/h3-4H,2H2,1H3
InChIKeyNALWOAMULOSHCG-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.92
Rot. Bonds3

About ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate

ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 171029018) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID171029018
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Nameethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)ncc1Br
InChIInChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-3-7(14-4-6(5)10)17-9(11,12)13/h3-4H,2H2,1H3
InChIKeyNALWOAMULOSHCG-UHFFFAOYSA-N
XLogP2.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
ethyl 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290
ethyl 3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667861
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
ethyl 2-amino-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028932
ethyl 2-(fluoromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylate
CID 134682047
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate (CID 171029018) is ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate is CCOC(=O)c1cc(OC(F)(F)F)ncc1Br.
What is the InChIKey of ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is NALWOAMULOSHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-3-7(14-4-6(5)10)17-9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate?
ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 314.06 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 171029018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).