tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate

C11H16F3NO2 — CID 117205486

IUPACtert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-5-4-8(7-15)6-11(12,13)14/h4H,5-7H2,1-3H3
InChIKeyVAIJSWCWURUCIW-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 117205486) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID117205486
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-5-4-8(7-15)6-11(12,13)14/h4H,5-7H2,1-3H3
InChIKeyVAIJSWCWURUCIW-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate (CID 117205486) is tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VAIJSWCWURUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-5-4-8(7-15)6-11(12,13)14/h4H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 117205486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).