1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C13H28F3IN4 — CID 111548184

IUPAC1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C13H27F3N4.HI/c1-5-17-12(18-7-6-11(2)3)19-8-9-20(4)10-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyUONQRBXYTGJEFQ-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111548184) has the molecular formula C13H28F3IN4 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111548184
Molecular FormulaC13H28F3IN4
Molecular Weight424.29 g/mol
Exact Mass424.13
IUPAC Name1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C13H27F3N4.HI/c1-5-17-12(18-7-6-11(2)3)19-8-9-20(4)10-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyUONQRBXYTGJEFQ-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111548184) is 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is UONQRBXYTGJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4.HI/c1-5-17-12(18-7-6-11(2)3)19-8-9-20(4)10-13(14,15)16;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylbutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111548184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).