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

C14H28F3IN4 — CID 111738000

IUPACN',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I
InChIInChI=1S/C14H27F3N4.HI/c1-13(2)6-9-21(10-13)12(18-3)19-7-5-8-20(4)11-14(15,16)17;/h5-11H2,1-4H3,(H,18,19);1H
InChIKeyDIIQPMAJWVLLMP-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.80
Rot. Bonds5

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

N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111738000) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111738000
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC NameN',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I
InChIInChI=1S/C14H27F3N4.HI/c1-13(2)6-9-21(10-13)12(18-3)19-7-5-8-20(4)11-14(15,16)17;/h5-11H2,1-4H3,(H,18,19);1H
InChIKeyDIIQPMAJWVLLMP-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111738000) is N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I.
What is the InChIKey of N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DIIQPMAJWVLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-13(2)6-9-21(10-13)12(18-3)19-7-5-8-20(4)11-14(15,16)17;/h5-11H2,1-4H3,(H,18,19);1H.
What are the key properties of N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111738000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).