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

C7H6BrF3N2O2 — CID 164869396

IUPACethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)5-12-3(4(8)13-5)7(9,10)11/h2H2,1H3,(H,12,13)
InChIKeyUNLAFGPCWBNEKR-UHFFFAOYSA-N
MW287.04 g/mol
LogP2.37
Rot. Bonds2

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

ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate (PubChem CID 164869396) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
PubChem CID164869396
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Nameethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)5-12-3(4(8)13-5)7(9,10)11/h2H2,1H3,(H,12,13)
InChIKeyUNLAFGPCWBNEKR-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 83401817
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate
CID 154873749
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 2-(trifluoromethyl)-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 131699523
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate (CID 164869396) is ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate is CCOC(=O)c1nc(Br)c(C(F)(F)F)[nH]1.
What is the InChIKey of ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate?
The InChIKey is UNLAFGPCWBNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)5-12-3(4(8)13-5)7(9,10)11/h2H2,1H3,(H,12,13).
What are the key properties of ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate?
ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate has a molecular weight of 287.04 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 164869396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).