1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine

C15H22F3N3 — CID 111986731

IUPAC1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(C)cc1
InChIInChI=1S/C15H22F3N3/c1-3-19-14(21-11-9-15(16,17)18)20-10-8-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyJEHXHTOAIICIJY-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.05
Rot. Bonds6

About 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111986731) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111986731
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1ccc(C)cc1
InChIInChI=1S/C15H22F3N3/c1-3-19-14(21-11-9-15(16,17)18)20-10-8-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyJEHXHTOAIICIJY-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.05
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'}

Analyze 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine 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-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471826
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473154
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109471177
2-[[ethylamino-[2-(4-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111601739
1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 109474675

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 111986731) is 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JEHXHTOAIICIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-3-19-14(21-11-9-15(16,17)18)20-10-8-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 301.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111986731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).