ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate

C10H7BrF3NO5 — CID 103483106

IUPACethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO5/c1-2-19-9(16)10(13,14)20-8-4-6(12)5(11)3-7(8)15(17)18/h3-4H,2H2,1H3
InChIKeyGXWUPJPFIIHYBM-UHFFFAOYSA-N
MW358.07 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate

ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate (PubChem CID 103483106) has the molecular formula C10H7BrF3NO5 and a molecular weight of 358.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
PubChem CID103483106
Molecular FormulaC10H7BrF3NO5
Molecular Weight358.07 g/mol
Exact Mass356.95
IUPAC Nameethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO5/c1-2-19-9(16)10(13,14)20-8-4-6(12)5(11)3-7(8)15(17)18/h3-4H,2H2,1H3
InChIKeyGXWUPJPFIIHYBM-UHFFFAOYSA-N
XLogP3.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-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

2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide
CID 103484134
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate (CID 103483106) is ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate?
The InChIKey is GXWUPJPFIIHYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5/c1-2-19-9(16)10(13,14)20-8-4-6(12)5(11)3-7(8)15(17)18/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate?
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate has a molecular weight of 358.07 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate is sourced from PubChem (CID 103483106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).