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

C11H20F3IN4 — CID 75533013

IUPAC2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H19F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h9H,1,3-7H2,2H3,(H3,15,16,17);1H
InChIKeyDSIIIVUIBXXXSJ-UHFFFAOYSA-N
MW392.21 g/mol
LogP1.72
Rot. Bonds4

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

2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 75533013) has the molecular formula C11H20F3IN4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID75533013
Molecular FormulaC11H20F3IN4
Molecular Weight392.21 g/mol
Exact Mass392.07
IUPAC Name2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H19F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h9H,1,3-7H2,2H3,(H3,15,16,17);1H
InChIKeyDSIIIVUIBXXXSJ-UHFFFAOYSA-N
XLogP1.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 51.72
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-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 75533013) is 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is DSIIIVUIBXXXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4.HI/c1-8(2)5-16-10(15)17-9-3-4-18(6-9)7-11(12,13)14;/h9H,1,3-7H2,2H3,(H3,15,16,17);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 392.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 75533013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).