ethyl 2-bromo-5-cyano-4-fluorobenzoate

C10H7BrFNO2 — CID 121227696

IUPACethyl 2-bromo-5-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1Br
InChIInChI=1S/C10H7BrFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3
InChIKeyLBKOHJGZVMMTHI-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.64
Rot. Bonds2

About ethyl 2-bromo-5-cyano-4-fluorobenzoate

ethyl 2-bromo-5-cyano-4-fluorobenzoate (PubChem CID 121227696) has the molecular formula C10H7BrFNO2 and a molecular weight of 272.07 g/mol. Its IUPAC name is ethyl 2-bromo-5-cyano-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-cyano-4-fluorobenzoate
PubChem CID121227696
Molecular FormulaC10H7BrFNO2
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Nameethyl 2-bromo-5-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1cc(C#N)c(F)cc1Br
InChIInChI=1S/C10H7BrFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3
InChIKeyLBKOHJGZVMMTHI-UHFFFAOYSA-N
XLogP2.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2-bromo-4-cyano-5-ethylbenzoate
CID 134650283
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
CID 170001741
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-cyano-4-fluorobenzoate?
The IUPAC name of ethyl 2-bromo-5-cyano-4-fluorobenzoate (CID 121227696) is ethyl 2-bromo-5-cyano-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-bromo-5-cyano-4-fluorobenzoate?
The canonical SMILES for ethyl 2-bromo-5-cyano-4-fluorobenzoate is CCOC(=O)c1cc(C#N)c(F)cc1Br.
What is the InChIKey of ethyl 2-bromo-5-cyano-4-fluorobenzoate?
The InChIKey is LBKOHJGZVMMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c1-2-15-10(14)7-3-6(5-13)9(12)4-8(7)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-5-cyano-4-fluorobenzoate?
ethyl 2-bromo-5-cyano-4-fluorobenzoate has a molecular weight of 272.07 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-cyano-4-fluorobenzoate is sourced from PubChem (CID 121227696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).