1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

C15H19F6N3O — CID 109471393

IUPAC1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F6N3O/c1-2-22-13(23-7-6-14(16,17)18)24-8-9-25-12-5-3-4-11(10-12)15(19,20)21/h3-5,10H,2,6-9H2,1H3,(H2,22,23,24)
InChIKeyYEKLWAYVFIIBHO-UHFFFAOYSA-N
MW371.33 g/mol
LogP3.59
Rot. Bonds7

About 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471393) has the molecular formula C15H19F6N3O and a molecular weight of 371.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471393
Molecular FormulaC15H19F6N3O
Molecular Weight371.33 g/mol
Exact Mass371.14
IUPAC Name1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F6N3O/c1-2-22-13(23-7-6-14(16,17)18)24-8-9-25-12-5-3-4-11(10-12)15(19,20)21/h3-5,10H,2,6-9H2,1H3,(H2,22,23,24)
InChIKeyYEKLWAYVFIIBHO-UHFFFAOYSA-N
XLogP3.59
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927018
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111146945
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472372
1-(3-ethoxypropyl)-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 111224510
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473320
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109471393) is 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YEKLWAYVFIIBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6N3O/c1-2-22-13(23-7-6-14(16,17)18)24-8-9-25-12-5-3-4-11(10-12)15(19,20)21/h3-5,10H,2,6-9H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 371.33 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).