2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide

C13H24F3IN4O2 — CID 120973872

IUPAC2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CC(N2CCOCC2)C(F)(F)F)CCO1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-10-9-20(4-7-22-10)12(17)18-8-11(13(14,15)16)19-2-5-21-6-3-19;/h10-11H,2-9H2,1H3,(H2,17,18);1H
InChIKeyPBTWFRODNDDNPI-UHFFFAOYSA-N
MW452.26 g/mol
LogP0.90
Rot. Bonds3

About 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide

2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 120973872) has the molecular formula C13H24F3IN4O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID120973872
Molecular FormulaC13H24F3IN4O2
Molecular Weight452.26 g/mol
Exact Mass452.09
IUPAC Name2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/CC(N2CCOCC2)C(F)(F)F)CCO1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-10-9-20(4-7-22-10)12(17)18-8-11(13(14,15)16)19-2-5-21-6-3-19;/h10-11H,2-9H2,1H3,(H2,17,18);1H
InChIKeyPBTWFRODNDDNPI-UHFFFAOYSA-N
XLogP0.90
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide (CID 120973872) is 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide is CC1CN(/C(N)=N/CC(N2CCOCC2)C(F)(F)F)CCO1.I.
What is the InChIKey of 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is PBTWFRODNDDNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2.HI/c1-10-9-20(4-7-22-10)12(17)18-8-11(13(14,15)16)19-2-5-21-6-3-19;/h10-11H,2-9H2,1H3,(H2,17,18);1H.
What are the key properties of 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide?
2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 452.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120973872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).