1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

C12H15Cl3F2IN3O — CID 109464313

IUPAC1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(F)F.I
InChIInChI=1S/C12H14Cl3F2N3O.HI/c1-18-12(20-6-10(16)17)19-2-3-21-11-8(14)4-7(13)5-9(11)15;/h4-5,10H,2-3,6H2,1H3,(H2,18,19,20);1H
InChIKeyUURXZVJQWFDMAY-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.07
Rot. Bonds6

About 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464313) has the molecular formula C12H15Cl3F2IN3O and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID109464313
Molecular FormulaC12H15Cl3F2IN3O
Molecular Weight488.53 g/mol
Exact Mass486.93
IUPAC Name1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(F)F.I
InChIInChI=1S/C12H14Cl3F2N3O.HI/c1-18-12(20-6-10(16)17)19-2-3-21-11-8(14)4-7(13)5-9(11)15;/h4-5,10H,2-3,6H2,1H3,(H2,18,19,20);1H
InChIKeyUURXZVJQWFDMAY-UHFFFAOYSA-N
XLogP4.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109464273
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464413
2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 109464234
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
N-methyl-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109464223
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464235
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464450
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464333
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464313) is 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(F)F.I.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is UURXZVJQWFDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3F2N3O.HI/c1-18-12(20-6-10(16)17)19-2-3-21-11-8(14)4-7(13)5-9(11)15;/h4-5,10H,2-3,6H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 488.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).