ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C13H11ClF2N2O2 — CID 123850152

IUPACethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(F)cc2Cl)[nH]c1C
InChIInChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-6(2)17-12(18-11)10-8(14)4-7(15)5-9(10)16/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyWGDKNNWIZNUKAQ-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.49
Rot. Bonds3

About ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 123850152) has the molecular formula C13H11ClF2N2O2 and a molecular weight of 300.69 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID123850152
Molecular FormulaC13H11ClF2N2O2
Molecular Weight300.69 g/mol
Exact Mass300.05
IUPAC Nameethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cc(F)cc2Cl)[nH]c1C
InChIInChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-6(2)17-12(18-11)10-8(14)4-7(15)5-9(10)16/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyWGDKNNWIZNUKAQ-UHFFFAOYSA-N
XLogP3.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 123850152) is ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2c(F)cc(F)cc2Cl)[nH]c1C.
What is the InChIKey of ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is WGDKNNWIZNUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-6(2)17-12(18-11)10-8(14)4-7(15)5-9(10)16/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 300.69 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 123850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).