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

C13H26F3IN4 — CID 111546658

IUPAC1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C13H25F3N4.HI/c1-17-12(19-11-6-4-3-5-7-11)18-8-9-20(2)10-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyXVGHTCYITMDXGH-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.60
Rot. Bonds5

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

1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111546658) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111546658
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC Name1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C13H25F3N4.HI/c1-17-12(19-11-6-4-3-5-7-11)18-8-9-20(2)10-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyXVGHTCYITMDXGH-UHFFFAOYSA-N
XLogP2.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.60
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

N-(4-fluorocyclohexyl)-4,5-dihydro-1H-imidazol-2-amine
CID 140556876
N-(4,4-difluorocyclohexyl)-N'-[2-(propylamino)ethyl]methanimidamide
CID 143318235
N-(2-fluoroethyl)-1-hexan-3-yl-4,5-dihydroimidazol-2-amine
CID 146245885
1-(5-Amino-3,3-difluorocyclohexyl)-2-ethylguanidine
CID 163509412
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-Cyclohexyl-1-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105936307
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376110
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376111
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N-[7-(dimethylamino)heptyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376248

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111546658) is 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is XVGHTCYITMDXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-17-12(19-11-6-4-3-5-7-11)18-8-9-20(2)10-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111546658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).