2-ethoxyethyl 2-bromo-4-fluorobenzoate

C11H12BrFO3 — CID 78832548

IUPAC2-ethoxyethyl 2-bromo-4-fluorobenzoate
SMILESCCOCCOC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO3/c1-2-15-5-6-16-11(14)9-4-3-8(13)7-10(9)12/h3-4,7H,2,5-6H2,1H3
InChIKeyKZMANYMMJNGEJC-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.78
Rot. Bonds5

About 2-ethoxyethyl 2-bromo-4-fluorobenzoate

2-ethoxyethyl 2-bromo-4-fluorobenzoate (PubChem CID 78832548) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-ethoxyethyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-bromo-4-fluorobenzoate
PubChem CID78832548
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name2-ethoxyethyl 2-bromo-4-fluorobenzoate
SMILESCCOCCOC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO3/c1-2-15-5-6-16-11(14)9-4-3-8(13)7-10(9)12/h3-4,7H,2,5-6H2,1H3
InChIKeyKZMANYMMJNGEJC-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzamide
CID 81055309
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
butyl 2-bromo-5-fluorobenzoate
CID 112724264
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
1-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)ethanone
CID 43798375
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-bromo-4-fluorobenzoate?
The IUPAC name of 2-ethoxyethyl 2-bromo-4-fluorobenzoate (CID 78832548) is 2-ethoxyethyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for 2-ethoxyethyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for 2-ethoxyethyl 2-bromo-4-fluorobenzoate is CCOCCOC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-ethoxyethyl 2-bromo-4-fluorobenzoate?
The InChIKey is KZMANYMMJNGEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-2-15-5-6-16-11(14)9-4-3-8(13)7-10(9)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-ethoxyethyl 2-bromo-4-fluorobenzoate?
2-ethoxyethyl 2-bromo-4-fluorobenzoate has a molecular weight of 291.12 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 78832548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).