N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C13H24F3IN4 — CID 119114421

IUPACN'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)N1CCCC1.I
InChIInChI=1S/C13H23F3N4.HI/c1-17-12(20-5-2-3-6-20)18-8-11-4-7-19(9-11)10-13(14,15)16;/h11H,2-10H2,1H3,(H,17,18);1H
InChIKeyAXJYTKZXULWTMP-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.16
Rot. Bonds3

About N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119114421) has the molecular formula C13H24F3IN4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119114421
Molecular FormulaC13H24F3IN4
Molecular Weight420.26 g/mol
Exact Mass420.10
IUPAC NameN'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(CC(F)(F)F)C1)N1CCCC1.I
InChIInChI=1S/C13H23F3N4.HI/c1-17-12(20-5-2-3-6-20)18-8-11-4-7-19(9-11)10-13(14,15)16;/h11H,2-10H2,1H3,(H,17,18);1H
InChIKeyAXJYTKZXULWTMP-UHFFFAOYSA-N
XLogP2.16
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Related Compounds

N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110933532
N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743657
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
2-methyl-1-prop-2-ynyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 119149137
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743359
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527110
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111611334
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119114421) is N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCN(CC(F)(F)F)C1)N1CCCC1.I.
What is the InChIKey of N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AXJYTKZXULWTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4.HI/c1-17-12(20-5-2-3-6-20)18-8-11-4-7-19(9-11)10-13(14,15)16;/h11H,2-10H2,1H3,(H,17,18);1H.
What are the key properties of N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 420.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119114421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).