ethyl 5-bromo-2,4-difluorobenzoate

C9H7BrF2O2 — CID 79018456

IUPACethyl 5-bromo-2,4-difluorobenzoate
SMILESCCOC(=O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2H2,1H3
InChIKeyJKRSAODRAGYXHF-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.90
Rot. Bonds2

About ethyl 5-bromo-2,4-difluorobenzoate

ethyl 5-bromo-2,4-difluorobenzoate (PubChem CID 79018456) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is ethyl 5-bromo-2,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2,4-difluorobenzoate
PubChem CID79018456
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Nameethyl 5-bromo-2,4-difluorobenzoate
SMILESCCOC(=O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2H2,1H3
InChIKeyJKRSAODRAGYXHF-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.90
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 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2,4-difluorobenzoate?
The IUPAC name of ethyl 5-bromo-2,4-difluorobenzoate (CID 79018456) is ethyl 5-bromo-2,4-difluorobenzoate.
What is the SMILES notation for ethyl 5-bromo-2,4-difluorobenzoate?
The canonical SMILES for ethyl 5-bromo-2,4-difluorobenzoate is CCOC(=O)c1cc(Br)c(F)cc1F.
What is the InChIKey of ethyl 5-bromo-2,4-difluorobenzoate?
The InChIKey is JKRSAODRAGYXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2,4-difluorobenzoate?
ethyl 5-bromo-2,4-difluorobenzoate has a molecular weight of 265.05 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2,4-difluorobenzoate is sourced from PubChem (CID 79018456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).