1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H25F3IN3O — CID 109472576

IUPAC1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C12H24F3N3O.HI/c1-3-5-9-19-10-8-18-11(16-4-2)17-7-6-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyWJEZNCYCDVOCLC-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.93
Rot. Bonds9

About 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472576) has the molecular formula C12H25F3IN3O and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472576
Molecular FormulaC12H25F3IN3O
Molecular Weight411.25 g/mol
Exact Mass411.10
IUPAC Name1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C12H24F3N3O.HI/c1-3-5-9-19-10-8-18-11(16-4-2)17-7-6-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyWJEZNCYCDVOCLC-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.93
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-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-[2-(2,2-Difluoroethoxy)ethyl]-2-methylguanidine
CID 103090728
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472576) is 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCCCOCCN/C(=N/CCC(F)(F)F)NCC.I.
What is the InChIKey of 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is WJEZNCYCDVOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O.HI/c1-3-5-9-19-10-8-18-11(16-4-2)17-7-6-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 411.25 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).