ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate

C20H14ClF6NO2 — CID 11026735

IUPACethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)Cl)c(-c2ccccc2)n2ccccc12
InChIInChI=1S/C20H14ClF6NO2/c1-2-30-17(29)14-13-10-6-7-11-28(13)16(12-8-4-3-5-9-12)15(14)18(22,23)19(24,25)20(21,26)27/h3-11H,2H2,1H3
InChIKeyWILIPGWZCRIASX-UHFFFAOYSA-N
MW449.78 g/mol
LogP6.34
Rot. Bonds6

About ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate

ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate (PubChem CID 11026735) has the molecular formula C20H14ClF6NO2 and a molecular weight of 449.78 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate
PubChem CID11026735
Molecular FormulaC20H14ClF6NO2
Molecular Weight449.78 g/mol
Exact Mass449.06
IUPAC Nameethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)Cl)c(-c2ccccc2)n2ccccc12
InChIInChI=1S/C20H14ClF6NO2/c1-2-30-17(29)14-13-10-6-7-11-28(13)16(12-8-4-3-5-9-12)15(14)18(22,23)19(24,25)20(21,26)27/h3-11H,2H2,1H3
InChIKeyWILIPGWZCRIASX-UHFFFAOYSA-N
XLogP6.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate (CID 11026735) is ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate is CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)Cl)c(-c2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate?
The InChIKey is WILIPGWZCRIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6NO2/c1-2-30-17(29)14-13-10-6-7-11-28(13)16(12-8-4-3-5-9-12)15(14)18(22,23)19(24,25)20(21,26)27/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate?
ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate has a molecular weight of 449.78 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenylindolizine-1-carboxylate is sourced from PubChem (CID 11026735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).