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

C11H24F3IN4 — CID 111835610

IUPAC2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C.I
InChIInChI=1S/C11H23F3N4.HI/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14;/h9H,5-8H2,1-4H3,(H2,15,16,17);1H
InChIKeyGOLMDJHIWZPUTQ-UHFFFAOYSA-N
MW396.24 g/mol
LogP1.92
Rot. Bonds6

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

2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111835610) has the molecular formula C11H24F3IN4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111835610
Molecular FormulaC11H24F3IN4
Molecular Weight396.24 g/mol
Exact Mass396.10
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C.I
InChIInChI=1S/C11H23F3N4.HI/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14;/h9H,5-8H2,1-4H3,(H2,15,16,17);1H
InChIKeyGOLMDJHIWZPUTQ-UHFFFAOYSA-N
XLogP1.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.92
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 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111835610) is 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is GOLMDJHIWZPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N4.HI/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14;/h9H,5-8H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 396.24 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111835610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).