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

C8H10F2N2O2 — CID 157048068

IUPACethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)F)cn1
InChIInChI=1S/C8H10F2N2O2/c1-2-14-8(13)6-3-12(5-11-6)4-7(9)10/h3,5,7H,2,4H2,1H3
InChIKeyYICCECDDFMRDOU-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.32
Rot. Bonds4

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

ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate (PubChem CID 157048068) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate
PubChem CID157048068
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Nameethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(F)F)cn1
InChIInChI=1S/C8H10F2N2O2/c1-2-14-8(13)6-3-12(5-11-6)4-7(9)10/h3,5,7H,2,4H2,1H3
InChIKeyYICCECDDFMRDOU-UHFFFAOYSA-N
XLogP1.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.32
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)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate (CID 157048068) is ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate is CCOC(=O)c1cn(CC(F)F)cn1.
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate?
The InChIKey is YICCECDDFMRDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-2-14-8(13)6-3-12(5-11-6)4-7(9)10/h3,5,7H,2,4H2,1H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate?
ethyl 1-(2,2-difluoroethyl)imidazole-4-carboxylate has a molecular weight of 204.18 g/mol, XLogP of 1.32, 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)imidazole-4-carboxylate is sourced from PubChem (CID 157048068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).