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

C14H20F3N3O2 — CID 111778938

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-13(19-8-7-14(15,16)17)20-9-10-22-12-5-3-11(21-2)4-6-12/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyFPKHVPJWRGZXQL-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.19
Rot. Bonds7

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

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778938) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778938
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-13(19-8-7-14(15,16)17)20-9-10-22-12-5-3-11(21-2)4-6-12/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyFPKHVPJWRGZXQL-UHFFFAOYSA-N
XLogP2.19
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501645
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984733
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111410536
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-pent-3-enylguanidine
CID 111587709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778938) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FPKHVPJWRGZXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-18-13(19-8-7-14(15,16)17)20-9-10-22-12-5-3-11(21-2)4-6-12/h3-6H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 319.33 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).