ethyl 3-bromo-2-cyano-4-fluorobenzoate

C10H7BrFNO2 — CID 131412018

IUPACethyl 3-bromo-2-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C10H7BrFNO2/c1-2-15-10(14)6-3-4-8(12)9(11)7(6)5-13/h3-4H,2H2,1H3
InChIKeyWTUWQBOPSWIGAR-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.64
Rot. Bonds2

About ethyl 3-bromo-2-cyano-4-fluorobenzoate

ethyl 3-bromo-2-cyano-4-fluorobenzoate (PubChem CID 131412018) has the molecular formula C10H7BrFNO2 and a molecular weight of 272.07 g/mol. Its IUPAC name is ethyl 3-bromo-2-cyano-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-cyano-4-fluorobenzoate
PubChem CID131412018
Molecular FormulaC10H7BrFNO2
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Nameethyl 3-bromo-2-cyano-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C10H7BrFNO2/c1-2-15-10(14)6-3-4-8(12)9(11)7(6)5-13/h3-4H,2H2,1H3
InChIKeyWTUWQBOPSWIGAR-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-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 3-bromo-2-cyano-4-formylbenzoate
CID 134651736
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-cyano-4-fluorobenzoate?
The IUPAC name of ethyl 3-bromo-2-cyano-4-fluorobenzoate (CID 131412018) is ethyl 3-bromo-2-cyano-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-bromo-2-cyano-4-fluorobenzoate?
The canonical SMILES for ethyl 3-bromo-2-cyano-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(Br)c1C#N.
What is the InChIKey of ethyl 3-bromo-2-cyano-4-fluorobenzoate?
The InChIKey is WTUWQBOPSWIGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c1-2-15-10(14)6-3-4-8(12)9(11)7(6)5-13/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2-cyano-4-fluorobenzoate?
ethyl 3-bromo-2-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 3-bromo-2-cyano-4-fluorobenzoate is sourced from PubChem (CID 131412018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).