ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate

C9H12F2N2O2 — CID 70980533

IUPACethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)F)c(C)n1
InChIInChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-4-13(5-8(10)11)6(2)12-7/h4,8H,3,5H2,1-2H3
InChIKeyHIEBHVXATFJVAO-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.63
Rot. Bonds4

About ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate

ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate (PubChem CID 70980533) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate
PubChem CID70980533
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Nameethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)F)c(C)n1
InChIInChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-4-13(5-8(10)11)6(2)12-7/h4,8H,3,5H2,1-2H3
InChIKeyHIEBHVXATFJVAO-UHFFFAOYSA-N
XLogP1.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate (CID 70980533) is ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate is CCOC(=O)c1cn(CC(F)F)c(C)n1.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate?
The InChIKey is HIEBHVXATFJVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-4-13(5-8(10)11)6(2)12-7/h4,8H,3,5H2,1-2H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate?
ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 70980533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).