ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate

C12H10BrFN2O2 — CID 114203737

IUPACethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)11-6-16(7-15-11)8-3-4-9(13)10(14)5-8/h3-7H,2H2,1H3
InChIKeyWPMKZIIABHDYJJ-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.95
Rot. Bonds3

About ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate

ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate (PubChem CID 114203737) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
PubChem CID114203737
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Nameethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C12H10BrFN2O2/c1-2-18-12(17)11-6-16(7-15-11)8-3-4-9(13)10(14)5-8/h3-7H,2H2,1H3
InChIKeyWPMKZIIABHDYJJ-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
CID 114203638
CID 88893252
CID 88893252
ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
CID 114203807
ethyl 1-(4-bromo-3-fluorophenyl)-5-chloro-2-ethylimidazole-4-carboxylate
CID 146286624
ethyl 1-(1-propan-2-ylpyrazol-4-yl)imidazole-4-carboxylate
CID 114203723
methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103545657
ethyl 1-[1-(2-methoxyethyl)pyrazol-4-yl]imidazole-4-carboxylate
CID 114203701
ethyl 1-(3,5-dichloro-2-pyridinyl)imidazole-4-carboxylate
CID 15069644

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate (CID 114203737) is ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Br)c(F)c2)cn1.
What is the InChIKey of ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is WPMKZIIABHDYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-18-12(17)11-6-16(7-15-11)8-3-4-9(13)10(14)5-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate?
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 313.13 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 114203737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).