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

C12H24F3IN4 — CID 56801272

IUPACN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCCC1.I
InChIInChI=1S/C12H23F3N4.HI/c1-16-11(19-8-3-4-9-19)17-6-5-7-18(2)10-12(13,14)15;/h3-10H2,1-2H3,(H,16,17);1H
InChIKeyQTYVAXIRPWODAZ-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.16
Rot. Bonds5

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

N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 56801272) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID56801272
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCCC1.I
InChIInChI=1S/C12H23F3N4.HI/c1-16-11(19-8-3-4-9-19)17-6-5-7-18(2)10-12(13,14)15;/h3-10H2,1-2H3,(H,16,17);1H
InChIKeyQTYVAXIRPWODAZ-UHFFFAOYSA-N
XLogP2.16
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 51132119
1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[(2R)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525235
1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525237
1-[(2R)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525239
1-[(2S)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525241
1-Propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063671
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62313815
1-Ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361982
1-Propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361983
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62362204

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 56801272) is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCCC1.I.
What is the InChIKey of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QTYVAXIRPWODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-16-11(19-8-3-4-9-19)17-6-5-7-18(2)10-12(13,14)15;/h3-10H2,1-2H3,(H,16,17);1H.
What are the key properties of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 56801272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).