ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate

C10H9Br2FO2 — CID 131266769

IUPACethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1CBr
InChIInChI=1S/C10H9Br2FO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3
InChIKeyLFSRWPWJVOIZNJ-UHFFFAOYSA-N
MW339.99 g/mol
LogP3.66
Rot. Bonds3

About ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate

ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate (PubChem CID 131266769) has the molecular formula C10H9Br2FO2 and a molecular weight of 339.99 g/mol. Its IUPAC name is ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
PubChem CID131266769
Molecular FormulaC10H9Br2FO2
Molecular Weight339.99 g/mol
Exact Mass337.90
IUPAC Nameethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1CBr
InChIInChI=1S/C10H9Br2FO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3
InChIKeyLFSRWPWJVOIZNJ-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.99
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 2-(2-bromo-3-fluoro-6-hydroxyphenyl)acetate
CID 134631915
2-bromo-3-(bromomethyl)-1-fluoro-4-methylbenzene
CID 131575794
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate?
The IUPAC name of ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate (CID 131266769) is ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate?
The canonical SMILES for ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(Br)c1CBr.
What is the InChIKey of ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate?
The InChIKey is LFSRWPWJVOIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2FO2/c1-2-15-10(14)6-3-4-8(13)9(12)7(6)5-11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate?
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate has a molecular weight of 339.99 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate is sourced from PubChem (CID 131266769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).