ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate

C13H11ClF2N2O2 — CID 66835593

IUPACethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-7(2)17-6-18(11)12-9(14)4-8(15)5-10(12)16/h4-6H,3H2,1-2H3
InChIKeyRKHOABMRWVEXCA-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.29
Rot. Bonds3

About ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate

ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate (PubChem CID 66835593) has the molecular formula C13H11ClF2N2O2 and a molecular weight of 300.69 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
PubChem CID66835593
Molecular FormulaC13H11ClF2N2O2
Molecular Weight300.69 g/mol
Exact Mass300.05
IUPAC Nameethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)ncn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-7(2)17-6-18(11)12-9(14)4-8(15)5-10(12)16/h4-6H,3H2,1-2H3
InChIKeyRKHOABMRWVEXCA-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate (CID 66835593) is ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
The InChIKey is RKHOABMRWVEXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2/c1-3-20-13(19)11-7(2)17-6-18(11)12-9(14)4-8(15)5-10(12)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate?
ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate has a molecular weight of 300.69 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4,6-difluorophenyl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 66835593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).