1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine

C13H25F3N4 — CID 109499586

IUPAC1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16/h5H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyTURHBAUYVNLDLI-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.95
Rot. Bonds8

About 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine (PubChem CID 109499586) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
PubChem CID109499586
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16/h5H,1,6-11H2,2-4H3,(H,17,18)
InChIKeyTURHBAUYVNLDLI-UHFFFAOYSA-N
XLogP1.95
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.95
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109484564
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109495910
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109495911

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine (CID 109499586) is 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
The InChIKey is TURHBAUYVNLDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-5-6-7-9-20(4)12(17-2)18-8-10-19(3)11-13(14,15)16/h5H,1,6-11H2,2-4H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine has a molecular weight of 294.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109499586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).