1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide

C11H16F3IN4O — CID 86779149

IUPAC1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCOc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C11H15F3N4O.HI/c1-15-10(16-2)17-5-6-19-9-4-3-8(7-18-9)11(12,13)14;/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17);1H
InChIKeyOHQDZGAZPMUFOZ-UHFFFAOYSA-N
MW404.17 g/mol
LogP1.89
Rot. Bonds4

About 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide

1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide (PubChem CID 86779149) has the molecular formula C11H16F3IN4O and a molecular weight of 404.17 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
PubChem CID86779149
Molecular FormulaC11H16F3IN4O
Molecular Weight404.17 g/mol
Exact Mass404.03
IUPAC Name1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCOc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C11H15F3N4O.HI/c1-15-10(16-2)17-5-6-19-9-4-3-8(7-18-9)11(12,13)14;/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17);1H
InChIKeyOHQDZGAZPMUFOZ-UHFFFAOYSA-N
XLogP1.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
CID 109440547
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
2-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]benzamide
CID 129392878
1-[2-(2-tert-butylphenoxy)ethyl]-2,3-dimethylguanidine
CID 111110189
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111771267
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-2-carboxamide
CID 71918358
2,4-dimethyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3-oxazole-5-carboxamide
CID 71851017
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]furan-3-carboxamide
CID 71969635
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 109456647
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide (CID 86779149) is 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide is C/N=C(\NC)NCCOc1ccc(C(F)(F)F)cn1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The InChIKey is OHQDZGAZPMUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O.HI/c1-15-10(16-2)17-5-6-19-9-4-3-8(7-18-9)11(12,13)14;/h3-4,7H,5-6H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide has a molecular weight of 404.17 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 86779149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).