2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C15H28F3IN4 — CID 71931267

IUPAC2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18;/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21);1H
InChIKeyZPYRTTKRDBYWQV-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.87
Rot. Bonds7

About 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 71931267) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID71931267
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18;/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21);1H
InChIKeyZPYRTTKRDBYWQV-UHFFFAOYSA-N
XLogP2.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 71931267) is 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZPYRTTKRDBYWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18;/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21);1H.
What are the key properties of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 71931267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).