ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate

C13H13FN2O2 — CID 142072122

IUPACethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1c(C)cccc1F
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(15-7-16-12)10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWXYSUUOTNLFQDJ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.70
Rot. Bonds3

About ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate

ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate (PubChem CID 142072122) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate
PubChem CID142072122
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1c(C)cccc1F
InChIInChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(15-7-16-12)10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWXYSUUOTNLFQDJ-UHFFFAOYSA-N
XLogP2.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate (CID 142072122) is ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1-c1c(C)cccc1F.
What is the InChIKey of ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate?
The InChIKey is WXYSUUOTNLFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-13(17)12-11(15-7-16-12)10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate?
ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-6-methylphenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 142072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).