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

C14H27F3IN3O — CID 109473494

IUPAC2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-10-8-14(15,16)17)19-9-5-11-21-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyHRHZFNUVRMSAKE-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.46
Rot. Bonds8

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

2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473494) has the molecular formula C14H27F3IN3O and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473494
Molecular FormulaC14H27F3IN3O
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-10-8-14(15,16)17)19-9-5-11-21-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyHRHZFNUVRMSAKE-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.46
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;hydroiodide
CID 109471230
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
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 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473494) is 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HRHZFNUVRMSAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-10-8-14(15,16)17)19-9-5-11-21-12-6-3-4-7-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 437.29 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).