ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate

C13H12BrFN2O2 — CID 67575786

IUPACethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc(Br)c(F)c2)[nH]1
InChIInChI=1S/C13H12BrFN2O2/c1-2-19-13(18)6-12-16-7-11(17-12)8-3-4-9(14)10(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeySLWPDKCVADJDMV-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate

ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate (PubChem CID 67575786) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate
PubChem CID67575786
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Nameethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(-c2ccc(Br)c(F)c2)[nH]1
InChIInChI=1S/C13H12BrFN2O2/c1-2-19-13(18)6-12-16-7-11(17-12)8-3-4-9(14)10(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeySLWPDKCVADJDMV-UHFFFAOYSA-N
XLogP3.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate (CID 67575786) is ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate is CCOC(=O)Cc1ncc(-c2ccc(Br)c(F)c2)[nH]1.
What is the InChIKey of ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate?
The InChIKey is SLWPDKCVADJDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-2-19-13(18)6-12-16-7-11(17-12)8-3-4-9(14)10(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate?
ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate has a molecular weight of 327.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]acetate is sourced from PubChem (CID 67575786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).