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

C11H22F3IN4O — CID 110940089

IUPAC1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4O.HI/c1-15-10(16-4-6-19-2)17-9-3-5-18(7-9)8-11(12,13)14;/h9H,3-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyOIWWASVUYSHNSF-UHFFFAOYSA-N
MW410.22 g/mol
LogP1.05
Rot. Bonds5

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

1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110940089) has the molecular formula C11H22F3IN4O and a molecular weight of 410.22 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110940089
Molecular FormulaC11H22F3IN4O
Molecular Weight410.22 g/mol
Exact Mass410.08
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4O.HI/c1-15-10(16-4-6-19-2)17-9-3-5-18(7-9)8-11(12,13)14;/h9H,3-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyOIWWASVUYSHNSF-UHFFFAOYSA-N
XLogP1.05
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110940089) is 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is OIWWASVUYSHNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O.HI/c1-15-10(16-4-6-19-2)17-9-3-5-18(7-9)8-11(12,13)14;/h9H,3-8H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 410.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110940089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).