ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate

C12H10BrFN2O2 — CID 85472879

IUPACethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16)
InChIKeyUDYIDTAKOUXKKK-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate

ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate (PubChem CID 85472879) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
PubChem CID85472879
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16)
InChIKeyUDYIDTAKOUXKKK-UHFFFAOYSA-N
XLogP3.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate (CID 85472879) is ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate?
The InChIKey is UDYIDTAKOUXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-18-12(17)10-6-15-11(16-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate has a molecular weight of 313.13 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 85472879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).