1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

C15H18F3N3O — CID 136921991

IUPAC1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC#CCN/C(=N/CCOc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H18F3N3O/c1-3-8-20-14(19-4-2)21-9-10-22-13-7-5-6-12(11-13)15(16,17)18/h1,5-7,11H,4,8-10H2,2H3,(H2,19,20,21)
InChIKeyDHLBOGHNMSCNGO-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.27
Rot. Bonds6

About 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 136921991) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID136921991
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC#CCN/C(=N/CCOc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H18F3N3O/c1-3-8-20-14(19-4-2)21-9-10-22-13-7-5-6-12(11-13)15(16,17)18/h1,5-7,11H,4,8-10H2,2H3,(H2,19,20,21)
InChIKeyDHLBOGHNMSCNGO-UHFFFAOYSA-N
XLogP2.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926869
N-[2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927018
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111146945
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
CID 136819075
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109381887
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 136921991) is 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is C#CCN/C(=N/CCOc1cccc(C(F)(F)F)c1)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is DHLBOGHNMSCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-3-8-20-14(19-4-2)21-9-10-22-13-7-5-6-12(11-13)15(16,17)18/h1,5-7,11H,4,8-10H2,2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 313.32 g/mol, XLogP of 2.27, 6 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-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 136921991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).