2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide

C15H23F3IN3O — CID 109475644

IUPAC2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(F)F)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C15H22F3N3O.HI/c1-3-12(22-13-7-5-6-11(16)8-13)9-20-15(19-4-2)21-10-14(17)18;/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJRBBTMXIVPBRF-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.42
Rot. Bonds8

About 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide

2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide (PubChem CID 109475644) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
PubChem CID109475644
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(F)F)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C15H22F3N3O.HI/c1-3-12(22-13-7-5-6-11(16)8-13)9-20-15(19-4-2)21-10-14(17)18;/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJRBBTMXIVPBRF-UHFFFAOYSA-N
XLogP3.42
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.42
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

1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109476240
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109475940
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide (CID 109475644) is 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC(F)F)NCC(CC)Oc1cccc(F)c1.I.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
The InChIKey is WJRBBTMXIVPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-3-12(22-13-7-5-6-11(16)8-13)9-20-15(19-4-2)21-10-14(17)18;/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide?
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109475644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).