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

C11H22F3IN4 — CID 110916957

IUPAC1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-3-15-10(16-4-2)17-9-5-6-18(7-9)8-11(12,13)14;/h9H,3-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyAVEIMRXAOOGQNL-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.82
Rot. Bonds4

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

1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110916957) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110916957
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-3-15-10(16-4-2)17-9-5-6-18(7-9)8-11(12,13)14;/h9H,3-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyAVEIMRXAOOGQNL-UHFFFAOYSA-N
XLogP1.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.82
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 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110916957) is 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is AVEIMRXAOOGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-3-15-10(16-4-2)17-9-5-6-18(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-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110916957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).