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

C11H21F3N4O — CID 110940090

IUPAC1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/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)
InChIKeyHFVGEJRIWDMXCW-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.43
Rot. Bonds5

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

1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 110940090) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID110940090
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/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)
InChIKeyHFVGEJRIWDMXCW-UHFFFAOYSA-N
XLogP0.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.43
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'}

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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?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 110940090) is 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCOC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is HFVGEJRIWDMXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/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).
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(2-methoxyethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 282.31 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 110940090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).