2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C11H22F3IN4 — CID 111066520

IUPAC2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4.HI/c1-9(2)7-17-10(15)16-5-4-6-18(3)8-11(12,13)14;/h1,4-8H2,2-3H3,(H3,15,16,17);1H
InChIKeyGSVSPHARXFJXAK-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.97
Rot. Bonds7

About 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111066520) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111066520
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C11H21F3N4.HI/c1-9(2)7-17-10(15)16-5-4-6-18(3)8-11(12,13)14;/h1,4-8H2,2-3H3,(H3,15,16,17);1H
InChIKeyGSVSPHARXFJXAK-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(E)-3,3,3-trifluoro-2-[(1-iodopropylamino)methyl]prop-1-enyl]guanidine
CID 137483603
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
2-(2-Methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 75533013
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982048
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 110982049
2-(2-Methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065479
2-(2-Methylprop-2-enyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065480
2-(2-Methylpropyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066456
2-(2-Methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111066521
2-(2-Methylprop-2-enyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800815
2-(2-Methylprop-2-enyl)-1-(3,3,3-trifluoropropyl)guanidine
CID 111800816
2-(2-Methylprop-2-enyl)-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111803219

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111066520) is 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is GSVSPHARXFJXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-9(2)7-17-10(15)16-5-4-6-18(3)8-11(12,13)14;/h1,4-8H2,2-3H3,(H3,15,16,17);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).