N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide

C14H25F3N4O — CID 120973847

IUPACN'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide
SMILESN/C(=N\CC(N1CCOCC1)C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C14H25F3N4O/c15-14(16,17)12(20-7-9-22-10-8-20)11-19-13(18)21-5-3-1-2-4-6-21/h12H,1-11H2,(H2,18,19)
InChIKeyULJGCZBXKHAHLA-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.44
Rot. Bonds3

About N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide

N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide (PubChem CID 120973847) has the molecular formula C14H25F3N4O and a molecular weight of 322.38 g/mol. Its IUPAC name is N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide
PubChem CID120973847
Molecular FormulaC14H25F3N4O
Molecular Weight322.38 g/mol
Exact Mass322.20
IUPAC NameN'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide
SMILESN/C(=N\CC(N1CCOCC1)C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C14H25F3N4O/c15-14(16,17)12(20-7-9-22-10-8-20)11-19-13(18)21-5-3-1-2-4-6-21/h12H,1-11H2,(H2,18,19)
InChIKeyULJGCZBXKHAHLA-UHFFFAOYSA-N
XLogP1.44
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,2,2-trifluoroethoxy)ethyl]azepane-1-carboximidamide
CID 86779276
1-Ethyl-2-(2-morpholin-4-ylpropyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112431208
1-Ethyl-2-(2-morpholin-4-ylpropyl)-3-(5,5,5-trifluoropentyl)guanidine
CID 112431209
N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide;hydroiodide
CID 120973846
1-Cyclopentyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 120973850
1-Cyclopentyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
CID 120973851
1-Cyclohexyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 120973862
1-Cyclohexyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
CID 120973863
1-Cycloheptyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
CID 121830595
N'-[2-(3-methylmorpholin-4-yl)propyl]azepane-1-carboximidamide
CID 86779265
N'-[2-(3-methylmorpholin-4-yl)propyl]azepane-1-carboximidamide;hydroiodide
CID 86779264
N'-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]azepane-1-carboximidamide
CID 97855771

Frequently Asked Questions

What is the IUPAC name of N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide?
The IUPAC name of N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide (CID 120973847) is N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide.
What is the SMILES notation for N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide?
The canonical SMILES for N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide is N/C(=N\CC(N1CCOCC1)C(F)(F)F)N1CCCCCC1.
What is the InChIKey of N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide?
The InChIKey is ULJGCZBXKHAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O/c15-14(16,17)12(20-7-9-22-10-8-20)11-19-13(18)21-5-3-1-2-4-6-21/h12H,1-11H2,(H2,18,19).
What are the key properties of N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide?
N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide has a molecular weight of 322.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)azepane-1-carboximidamide is sourced from PubChem (CID 120973847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).