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

C12H22F3IN4 — CID 111085544

IUPAC2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4.HI/c13-12(14,15)8-19-5-4-10(7-19)18-11(16)17-6-9-2-1-3-9;/h9-10H,1-8H2,(H3,16,17,18);1H
InChIKeyCLAQPPXWASFFNA-UHFFFAOYSA-N
MW406.23 g/mol
LogP1.95
Rot. Bonds4

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

2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111085544) has the molecular formula C12H22F3IN4 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111085544
Molecular FormulaC12H22F3IN4
Molecular Weight406.23 g/mol
Exact Mass406.08
IUPAC Name2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4.HI/c13-12(14,15)8-19-5-4-10(7-19)18-11(16)17-6-9-2-1-3-9;/h9-10H,1-8H2,(H3,16,17,18);1H
InChIKeyCLAQPPXWASFFNA-UHFFFAOYSA-N
XLogP1.95
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111085544) is 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is CLAQPPXWASFFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4.HI/c13-12(14,15)8-19-5-4-10(7-19)18-11(16)17-6-9-2-1-3-9;/h9-10H,1-8H2,(H3,16,17,18);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 406.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111085544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).