1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H25F3IN3O — CID 109471230

IUPAC1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3O.HI/c1-17-12(19-9-7-13(14,15)16)18-8-4-10-20-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,17,18,19);1H
InChIKeyHMIOARYFIVKGSS-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.07
Rot. Bonds7

About 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471230) has the molecular formula C13H25F3IN3O and a molecular weight of 423.26 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471230
Molecular FormulaC13H25F3IN3O
Molecular Weight423.26 g/mol
Exact Mass423.10
IUPAC Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3O.HI/c1-17-12(19-9-7-13(14,15)16)18-8-4-10-20-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,17,18,19);1H
InChIKeyHMIOARYFIVKGSS-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.07
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

2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
1-(3-Cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471231
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472272
2-(3-Cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473494
2-(3-Cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473495
2-Methyl-1-[3-(oxolan-3-yloxy)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109672978
2-Methyl-1-[3-(oxolan-3-yloxy)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109672979
1-Ethyl-2-[3-(oxolan-3-yloxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109673384
1-Ethyl-2-[3-(oxolan-3-yloxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109673385
1-Ethyl-2-[3-(oxolan-3-yloxy)propyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109674296
1-Ethyl-3-[3-(oxolan-3-yloxy)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109674426
1-Ethyl-3-[3-(oxolan-3-yloxy)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109674427

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471230) is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCOC1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HMIOARYFIVKGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O.HI/c1-17-12(19-9-7-13(14,15)16)18-8-4-10-20-11-5-2-3-6-11;/h11H,2-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 423.26 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).