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

C15H28F3IN4 — CID 109453691

IUPACN',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H27F3N4.HI/c1-13(2)9-22(14(13,3)4)12(19-5)20-11-6-7-21(8-11)10-15(16,17)18;/h11H,6-10H2,1-5H3,(H,19,20);1H
InChIKeyGTAHCLPPEUEFJD-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.94
Rot. Bonds2

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

N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109453691) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109453691
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC NameN',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C15H27F3N4.HI/c1-13(2)9-22(14(13,3)4)12(19-5)20-11-6-7-21(8-11)10-15(16,17)18;/h11H,6-10H2,1-5H3,(H,19,20);1H
InChIKeyGTAHCLPPEUEFJD-UHFFFAOYSA-N
XLogP2.94
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide (CID 109453691) is N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is GTAHCLPPEUEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-13(2)9-22(14(13,3)4)12(19-5)20-11-6-7-21(8-11)10-15(16,17)18;/h11H,6-10H2,1-5H3,(H,19,20);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).