1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

C13H25F3IN3 — CID 109498805

IUPAC1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3.HI/c1-4-5-8-11-19(3)12(17-2)18-10-7-6-9-13(14,15)16;/h4H,1,5-11H2,2-3H3,(H,17,18);1H
InChIKeyOEVKIKBATDKCOQ-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.81
Rot. Bonds8

About 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (PubChem CID 109498805) has the molecular formula C13H25F3IN3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
PubChem CID109498805
Molecular FormulaC13H25F3IN3
Molecular Weight407.26 g/mol
Exact Mass407.10
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N3.HI/c1-4-5-8-11-19(3)12(17-2)18-10-7-6-9-13(14,15)16;/h4H,1,5-11H2,2-3H3,(H,17,18);1H
InChIKeyOEVKIKBATDKCOQ-UHFFFAOYSA-N
XLogP3.81
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109484300
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (CID 109498805) is 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCCCC(F)(F)F.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The InChIKey is OEVKIKBATDKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3.HI/c1-4-5-8-11-19(3)12(17-2)18-10-7-6-9-13(14,15)16;/h4H,1,5-11H2,2-3H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide has a molecular weight of 407.26 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is sourced from PubChem (CID 109498805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).