2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H21F5IN3O — CID 109474490

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20F5N3O.HI/c1-2-21-14(22-7-6-15(18,19)20)23-9-11-4-3-5-12(8-11)24-10-13(16)17;/h3-5,8,13H,2,6-7,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyCPXZVTUIKZEIAC-UHFFFAOYSA-N
MW481.25 g/mol
LogP3.96
Rot. Bonds8

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474490) has the molecular formula C15H21F5IN3O and a molecular weight of 481.25 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474490
Molecular FormulaC15H21F5IN3O
Molecular Weight481.25 g/mol
Exact Mass481.06
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20F5N3O.HI/c1-2-21-14(22-7-6-15(18,19)20)23-9-11-4-3-5-12(8-11)24-10-13(16)17;/h3-5,8,13H,2,6-7,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyCPXZVTUIKZEIAC-UHFFFAOYSA-N
XLogP3.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346058
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406834
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873008

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474490) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CPXZVTUIKZEIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5N3O.HI/c1-2-21-14(22-7-6-15(18,19)20)23-9-11-4-3-5-12(8-11)24-10-13(16)17;/h3-5,8,13H,2,6-7,9-10H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 481.25 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).