1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C15H22F3N3O — CID 111225683

IUPAC1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCN/C(=N/Cc1ccccc1OCC(F)(F)F)NCC
InChIInChI=1S/C15H22F3N3O/c1-3-9-20-14(19-4-2)21-10-12-7-5-6-8-13(12)22-11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyOZLCVRORJGLLRR-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.09
Rot. Bonds7

About 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111225683) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111225683
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCN/C(=N/Cc1ccccc1OCC(F)(F)F)NCC
InChIInChI=1S/C15H22F3N3O/c1-3-9-20-14(19-4-2)21-10-12-7-5-6-8-13(12)22-11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyOZLCVRORJGLLRR-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.09
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'}

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Related Compounds

1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109417884
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111355861
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973055
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111399848

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111225683) is 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCCN/C(=N/Cc1ccccc1OCC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is OZLCVRORJGLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-3-9-20-14(19-4-2)21-10-12-7-5-6-8-13(12)22-11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111225683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).