3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide

C14H27F3IN3O — CID 109386704

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-3-18-13(19-8-5-4-7-14(15,16)17)20(2)10-12-6-9-21-11-12;/h12H,3-11H2,1-2H3,(H,18,19);1H
InChIKeyOTAQJWQQKIAWNS-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.27
Rot. Bonds7

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide (PubChem CID 109386704) has the molecular formula C14H27F3IN3O and a molecular weight of 437.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
PubChem CID109386704
Molecular FormulaC14H27F3IN3O
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-3-18-13(19-8-5-4-7-14(15,16)17)20(2)10-12-6-9-21-11-12;/h12H,3-11H2,1-2H3,(H,18,19);1H
InChIKeyOTAQJWQQKIAWNS-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109382217
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide (CID 109386704) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide is CCN/C(=N\CCCCC(F)(F)F)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The InChIKey is OTAQJWQQKIAWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O.HI/c1-3-18-13(19-8-5-4-7-14(15,16)17)20(2)10-12-6-9-21-11-12;/h12H,3-11H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide has a molecular weight of 437.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide is sourced from PubChem (CID 109386704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).