ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C13H12ClFN2O2 — CID 62533448

IUPACethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)11-7(2)16-12(17-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyDCTAIDRPLUNCLB-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.35
Rot. Bonds3

About ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 62533448) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID62533448
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C13H12ClFN2O2/c1-3-19-13(18)11-7(2)16-12(17-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyDCTAIDRPLUNCLB-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 62533448) is ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)[nH]c1C.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is DCTAIDRPLUNCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-3-19-13(18)11-7(2)16-12(17-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 62533448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).