2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

C16H18Cl3F2N5O — CID 109464352

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3F2N5O/c1-2-22-16(25-9-13-23-3-5-26(13)15(20)21)24-4-6-27-14-11(18)7-10(17)8-12(14)19/h3,5,7-8,15H,2,4,6,9H2,1H3,(H2,22,24,25)
InChIKeyOPGXVRJBECANSF-UHFFFAOYSA-N
MW440.71 g/mol
LogP4.37
Rot. Bonds8

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (PubChem CID 109464352) has the molecular formula C16H18Cl3F2N5O and a molecular weight of 440.71 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
PubChem CID109464352
Molecular FormulaC16H18Cl3F2N5O
Molecular Weight440.71 g/mol
Exact Mass439.05
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl3F2N5O/c1-2-22-16(25-9-13-23-3-5-26(13)15(20)21)24-4-6-27-14-11(18)7-10(17)8-12(14)19/h3,5,7-8,15H,2,4,6,9H2,1H3,(H2,22,24,25)
InChIKeyOPGXVRJBECANSF-UHFFFAOYSA-N
XLogP4.37
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464351
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401250
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464403
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464401
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888828
N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464373

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (CID 109464352) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The InChIKey is OPGXVRJBECANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3F2N5O/c1-2-22-16(25-9-13-23-3-5-26(13)15(20)21)24-4-6-27-14-11(18)7-10(17)8-12(14)19/h3,5,7-8,15H,2,4,6,9H2,1H3,(H2,22,24,25).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine has a molecular weight of 440.71 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is sourced from PubChem (CID 109464352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).