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

C10H20F3IN4O — CID 110916961

IUPAC2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCOCC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C10H19F3N4O.HI/c1-18-5-3-15-9(14)16-8-2-4-17(6-8)7-10(11,12)13;/h8H,2-7H2,1H3,(H3,14,15,16);1H
InChIKeyYAXDDZXOTFCZFH-UHFFFAOYSA-N
MW396.20 g/mol
LogP0.79
Rot. Bonds5

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

2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110916961) has the molecular formula C10H20F3IN4O and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110916961
Molecular FormulaC10H20F3IN4O
Molecular Weight396.20 g/mol
Exact Mass396.06
IUPAC Name2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCOCC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C10H19F3N4O.HI/c1-18-5-3-15-9(14)16-8-2-4-17(6-8)7-10(11,12)13;/h8H,2-7H2,1H3,(H3,14,15,16);1H
InChIKeyYAXDDZXOTFCZFH-UHFFFAOYSA-N
XLogP0.79
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 50.79
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 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110916961) is 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is COCC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is YAXDDZXOTFCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O.HI/c1-18-5-3-15-9(14)16-8-2-4-17(6-8)7-10(11,12)13;/h8H,2-7H2,1H3,(H3,14,15,16);1H.
What are the key properties of 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 396.20 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110916961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).