ethyl 2,5-dibromo-4-fluorobenzoate

C9H7Br2FO2 — CID 79016537

IUPACethyl 2,5-dibromo-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)c(F)cc1Br
InChIInChI=1S/C9H7Br2FO2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3
InChIKeyNRIGCHHMGGPFEX-UHFFFAOYSA-N
MW325.96 g/mol
LogP3.53
Rot. Bonds2

About ethyl 2,5-dibromo-4-fluorobenzoate

ethyl 2,5-dibromo-4-fluorobenzoate (PubChem CID 79016537) has the molecular formula C9H7Br2FO2 and a molecular weight of 325.96 g/mol. Its IUPAC name is ethyl 2,5-dibromo-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2,5-dibromo-4-fluorobenzoate
PubChem CID79016537
Molecular FormulaC9H7Br2FO2
Molecular Weight325.96 g/mol
Exact Mass323.88
IUPAC Nameethyl 2,5-dibromo-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Br)c(F)cc1Br
InChIInChI=1S/C9H7Br2FO2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3
InChIKeyNRIGCHHMGGPFEX-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibromo-4-fluorobenzoate?
The IUPAC name of ethyl 2,5-dibromo-4-fluorobenzoate (CID 79016537) is ethyl 2,5-dibromo-4-fluorobenzoate.
What is the SMILES notation for ethyl 2,5-dibromo-4-fluorobenzoate?
The canonical SMILES for ethyl 2,5-dibromo-4-fluorobenzoate is CCOC(=O)c1cc(Br)c(F)cc1Br.
What is the InChIKey of ethyl 2,5-dibromo-4-fluorobenzoate?
The InChIKey is NRIGCHHMGGPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,5-dibromo-4-fluorobenzoate?
ethyl 2,5-dibromo-4-fluorobenzoate has a molecular weight of 325.96 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibromo-4-fluorobenzoate is sourced from PubChem (CID 79016537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).