ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

C17H9F15N2O2 — CID 131872669

IUPACethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2ccccn12
InChIInChI=1S/C17H9F15N2O2/c1-2-36-10(35)8-9(33-7-5-3-4-6-34(7)8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,2H2,1H3
InChIKeyAILIUGSCIINIHV-UHFFFAOYSA-N
MW558.24 g/mol
LogP6.34
Rot. Bonds8

About ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate

ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 131872669) has the molecular formula C17H9F15N2O2 and a molecular weight of 558.24 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID131872669
Molecular FormulaC17H9F15N2O2
Molecular Weight558.24 g/mol
Exact Mass558.04
IUPAC Nameethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2ccccn12
InChIInChI=1S/C17H9F15N2O2/c1-2-36-10(35)8-9(33-7-5-3-4-6-34(7)8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,2H2,1H3
InChIKeyAILIUGSCIINIHV-UHFFFAOYSA-N
XLogP6.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.24
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate (CID 131872669) is ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2ccccn12.
What is the InChIKey of ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is AILIUGSCIINIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F15N2O2/c1-2-36-10(35)8-9(33-7-5-3-4-6-34(7)8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 558.24 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 131872669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).