ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate

C11H11Br2FO2 — CID 171004405

IUPACethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)ccc(F)c1Br
InChIInChI=1S/C11H11Br2FO2/c1-2-16-10(15)5-8-7(6-12)3-4-9(14)11(8)13/h3-4H,2,5-6H2,1H3
InChIKeyLOVGXBZJDDAMFT-UHFFFAOYSA-N
MW354.01 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate

ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate (PubChem CID 171004405) has the molecular formula C11H11Br2FO2 and a molecular weight of 354.01 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
PubChem CID171004405
Molecular FormulaC11H11Br2FO2
Molecular Weight354.01 g/mol
Exact Mass351.91
IUPAC Nameethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)ccc(F)c1Br
InChIInChI=1S/C11H11Br2FO2/c1-2-16-10(15)5-8-7(6-12)3-4-9(14)11(8)13/h3-4H,2,5-6H2,1H3
InChIKeyLOVGXBZJDDAMFT-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.01
LogP ≤ 53.59
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 2-(2-bromo-3-fluoro-6-hydroxyphenyl)acetate
CID 134631915
ethyl 2-[2-bromo-6-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006286
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 2-(2-amino-6-bromo-3-fluorophenyl)acetate
CID 171019947
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
CID 134632868
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
CID 134652808
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate (CID 171004405) is ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate is CCOC(=O)Cc1c(CBr)ccc(F)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate?
The InChIKey is LOVGXBZJDDAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2FO2/c1-2-16-10(15)5-8-7(6-12)3-4-9(14)11(8)13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate?
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate has a molecular weight of 354.01 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate is sourced from PubChem (CID 171004405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).