ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate

C13H13BrFN3O2 — CID 107630303

IUPACethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(F)ccc2Br)c1N
InChIInChI=1S/C13H13BrFN3O2/c1-3-20-13(19)11-12(16)18(7(2)17-11)10-6-8(15)4-5-9(10)14/h4-6H,3,16H2,1-2H3
InChIKeyKBHFEFHLNPJVPN-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.84
Rot. Bonds3

About ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate

ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate (PubChem CID 107630303) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate
PubChem CID107630303
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Nameethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(F)ccc2Br)c1N
InChIInChI=1S/C13H13BrFN3O2/c1-3-20-13(19)11-12(16)18(7(2)17-11)10-6-8(15)4-5-9(10)14/h4-6H,3,16H2,1-2H3
InChIKeyKBHFEFHLNPJVPN-UHFFFAOYSA-N
XLogP2.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate (CID 107630303) is ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C)n(-c2cc(F)ccc2Br)c1N.
What is the InChIKey of ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate?
The InChIKey is KBHFEFHLNPJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-3-20-13(19)11-12(16)18(7(2)17-11)10-6-8(15)4-5-9(10)14/h4-6H,3,16H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate?
ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate has a molecular weight of 342.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 107630303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).