ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate

C9H8BrF2NO3 — CID 164901022

IUPACethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(Br)cc[n+]1[O-]
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-8(14)9(11,12)7-5-6(10)3-4-13(7)15/h3-5H,2H2,1H3
InChIKeyGOAURAINSHGDFS-UHFFFAOYSA-N
MW296.07 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate

ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate (PubChem CID 164901022) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate
PubChem CID164901022
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Nameethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(Br)cc[n+]1[O-]
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-8(14)9(11,12)7-5-6(10)3-4-13(7)15/h3-5H,2H2,1H3
InChIKeyGOAURAINSHGDFS-UHFFFAOYSA-N
XLogP1.74
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
CID 102258948
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4119037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate (CID 164901022) is ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(Br)cc[n+]1[O-].
What is the InChIKey of ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate?
The InChIKey is GOAURAINSHGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-2-16-8(14)9(11,12)7-5-6(10)3-4-13(7)15/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate?
ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate has a molecular weight of 296.07 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 164901022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).