1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C14H16F3N3O — CID 111847405

IUPAC1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC#CCN/C(=N/Cc1ccccc1OC(F)(F)F)NCC
InChIInChI=1S/C14H16F3N3O/c1-3-9-19-13(18-4-2)20-10-11-7-5-6-8-12(11)21-14(15,16)17/h1,5-8H,4,9-10H2,2H3,(H2,18,19,20)
InChIKeyLVPZKCXLOFBSJI-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.27
Rot. Bonds5

About 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847405) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847405
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC#CCN/C(=N/Cc1ccccc1OC(F)(F)F)NCC
InChIInChI=1S/C14H16F3N3O/c1-3-9-19-13(18-4-2)20-10-11-7-5-6-8-12(11)21-14(15,16)17/h1,5-8H,4,9-10H2,2H3,(H2,18,19,20)
InChIKeyLVPZKCXLOFBSJI-UHFFFAOYSA-N
XLogP2.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.27
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848042
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111997939
1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368262
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847837
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847405) is 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C#CCN/C(=N/Cc1ccccc1OC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is LVPZKCXLOFBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-9-19-13(18-4-2)20-10-11-7-5-6-8-12(11)21-14(15,16)17/h1,5-8H,4,9-10H2,2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 299.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).