3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide

C14H24F3IN4 — CID 111997850

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C14H23F3N4.HI/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20;/h3-4,12H,2,5-11H2,1H3,(H,18,19);1H
InChIKeyHEUGNIJLNWXXTG-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.47
Rot. Bonds4

About 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111997850) has the molecular formula C14H24F3IN4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111997850
Molecular FormulaC14H24F3IN4
Molecular Weight432.27 g/mol
Exact Mass432.10
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C14H23F3N4.HI/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20;/h3-4,12H,2,5-11H2,1H3,(H,18,19);1H
InChIKeyHEUGNIJLNWXXTG-UHFFFAOYSA-N
XLogP2.47
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111997850) is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1.I.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HEUGNIJLNWXXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4.HI/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20;/h3-4,12H,2,5-11H2,1H3,(H,18,19);1H.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 432.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111997850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).