1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C12H17F3IN3 — CID 111267584

IUPAC1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C12H16F3N3.HI/c1-3-17-11(16-2)18-8-9-5-4-6-10(7-9)12(13,14)15;/h4-7H,3,8H2,1-2H3,(H2,16,17,18);1H
InChIKeyYVLFJEBCAWNUDF-UHFFFAOYSA-N
MW387.19 g/mol
LogP3.01
Rot. Bonds3

About 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267584) has the molecular formula C12H17F3IN3 and a molecular weight of 387.19 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267584
Molecular FormulaC12H17F3IN3
Molecular Weight387.19 g/mol
Exact Mass387.04
IUPAC Name1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C12H16F3N3.HI/c1-3-17-11(16-2)18-8-9-5-4-6-10(7-9)12(13,14)15;/h4-7H,3,8H2,1-2H3,(H2,16,17,18);1H
InChIKeyYVLFJEBCAWNUDF-UHFFFAOYSA-N
XLogP3.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
1-[2-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268397
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267584) is 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YVLFJEBCAWNUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3.HI/c1-3-17-11(16-2)18-8-9-5-4-6-10(7-9)12(13,14)15;/h4-7H,3,8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 387.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).