2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

C16H17ClF3IN4O — CID 111819421

IUPAC2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ncc(C(F)(F)F)cc2Cl)cc1.I
InChIInChI=1S/C16H16ClF3N4O.HI/c1-10-2-4-12(5-3-10)24-15(21)22-6-7-25-14-13(17)8-11(9-23-14)16(18,19)20;/h2-5,8-9H,6-7H2,1H3,(H3,21,22,24);1H
InChIKeyFOVDRXLNBUUVNE-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.49
Rot. Bonds5

About 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111819421) has the molecular formula C16H17ClF3IN4O and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111819421
Molecular FormulaC16H17ClF3IN4O
Molecular Weight500.69 g/mol
Exact Mass500.01
IUPAC Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ncc(C(F)(F)F)cc2Cl)cc1.I
InChIInChI=1S/C16H16ClF3N4O.HI/c1-10-2-4-12(5-3-10)24-15(21)22-6-7-25-14-13(17)8-11(9-23-14)16(18,19)20;/h2-5,8-9H,6-7H2,1H3,(H3,21,22,24);1H
InChIKeyFOVDRXLNBUUVNE-UHFFFAOYSA-N
XLogP4.49
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.49
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-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111819447
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 110031641
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055784
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111819421) is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCOc2ncc(C(F)(F)F)cc2Cl)cc1.I.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is FOVDRXLNBUUVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O.HI/c1-10-2-4-12(5-3-10)24-15(21)22-6-7-25-14-13(17)8-11(9-23-14)16(18,19)20;/h2-5,8-9H,6-7H2,1H3,(H3,21,22,24);1H.
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 500.69 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111819421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).