ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate

C12H12F7N3O3 — CID 548257

IUPACethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H12F7N3O3/c1-2-25-9(24)22-5-7(21-6-22)3-4-20-8(23)10(13,14)11(15,16)12(17,18)19/h5-6H,2-4H2,1H3,(H,20,23)
InChIKeyPYSMIFRRXNRZAQ-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate

ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate (PubChem CID 548257) has the molecular formula C12H12F7N3O3 and a molecular weight of 379.23 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate
PubChem CID548257
Molecular FormulaC12H12F7N3O3
Molecular Weight379.23 g/mol
Exact Mass379.08
IUPAC Nameethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H12F7N3O3/c1-2-25-9(24)22-5-7(21-6-22)3-4-20-8(23)10(13,14)11(15,16)12(17,18)19/h5-6H,2-4H2,1H3,(H,20,23)
InChIKeyPYSMIFRRXNRZAQ-UHFFFAOYSA-N
XLogP2.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate (CID 548257) is ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate is CCOC(=O)n1cnc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate?
The InChIKey is PYSMIFRRXNRZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7N3O3/c1-2-25-9(24)22-5-7(21-6-22)3-4-20-8(23)10(13,14)11(15,16)12(17,18)19/h5-6H,2-4H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate?
ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate has a molecular weight of 379.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 548257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).