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

C16H30F3IN4 — CID 109452102

IUPACN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29F3N4.HI/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H
InChIKeyOXLXJPGBYQGJQC-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.33
Rot. Bonds3

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

N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452102) has the molecular formula C16H30F3IN4 and a molecular weight of 462.34 g/mol. Its IUPAC name is N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109452102
Molecular FormulaC16H30F3IN4
Molecular Weight462.34 g/mol
Exact Mass462.15
IUPAC NameN'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29F3N4.HI/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H
InChIKeyOXLXJPGBYQGJQC-UHFFFAOYSA-N
XLogP3.33
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.33
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'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide (CID 109452102) is N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is OXLXJPGBYQGJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4.HI/c1-6-20-13(23-10-14(2,3)15(23,4)5)21-12-7-8-22(9-12)11-16(17,18)19;/h12H,6-11H2,1-5H3,(H,20,21);1H.
What are the key properties of N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide?
N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2,2,3,3-tetramethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).