ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate

C9H7BrF3NO3 — CID 171029000

IUPACethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-4-14-7(10)3-6(5)17-9(11,12)13/h3-4H,2H2,1H3
InChIKeyJWEFRYXTONSFQK-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.92
Rot. Bonds3

About ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 171029000) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID171029000
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Nameethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-4-14-7(10)3-6(5)17-9(11,12)13/h3-4H,2H2,1H3
InChIKeyJWEFRYXTONSFQK-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 171029018
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 29272013
ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675689

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 171029000) is ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cnc(Br)cc1OC(F)(F)F.
What is the InChIKey of ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is JWEFRYXTONSFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-2-16-8(15)5-4-14-7(10)3-6(5)17-9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-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 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 171029000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).