1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C17H34F3IN4 — CID 111127846

IUPAC1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H33F3N4.HI/c1-4-6-7-14(5-2)10-22-16(21-3)23-11-15-8-9-24(12-15)13-17(18,19)20;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyIIFKCDLWLVJCLB-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.87
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111127846) has the molecular formula C17H34F3IN4 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111127846
Molecular FormulaC17H34F3IN4
Molecular Weight478.39 g/mol
Exact Mass478.18
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H33F3N4.HI/c1-4-6-7-14(5-2)10-22-16(21-3)23-11-15-8-9-24(12-15)13-17(18,19)20;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyIIFKCDLWLVJCLB-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
2-methyl-1-prop-2-ynyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 119149137
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111611334
1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111891276
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111713157
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111326136
N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743657

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111127846) is 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is IIFKCDLWLVJCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4.HI/c1-4-6-7-14(5-2)10-22-16(21-3)23-11-15-8-9-24(12-15)13-17(18,19)20;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111127846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).