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

C9H18F3IN4 — CID 110916953

IUPAC1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C9H17F3N4.HI/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12;/h7H,3-6H2,1-2H3,(H2,13,14,15);1H
InChIKeyROELTQGBYUDFIW-UHFFFAOYSA-N
MW366.17 g/mol
LogP1.04
Rot. Bonds2

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

1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110916953) has the molecular formula C9H18F3IN4 and a molecular weight of 366.17 g/mol. Its IUPAC name is 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID110916953
Molecular FormulaC9H18F3IN4
Molecular Weight366.17 g/mol
Exact Mass366.05
IUPAC Name1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C9H17F3N4.HI/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12;/h7H,3-6H2,1-2H3,(H2,13,14,15);1H
InChIKeyROELTQGBYUDFIW-UHFFFAOYSA-N
XLogP1.04
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 51.04
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-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110916953) is 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is ROELTQGBYUDFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4.HI/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12;/h7H,3-6H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 366.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110916953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).