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

C17H18F3N3O2 — CID 111048024

IUPAC1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H18F3N3O2/c1-24-14-6-3-5-13(9-14)23-16(21)22-10-12-4-2-7-15(8-12)25-11-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23)
InChIKeyWGGOODHMWPJRJL-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.56
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111048024) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111048024
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C17H18F3N3O2/c1-24-14-6-3-5-13(9-14)23-16(21)22-10-12-4-2-7-15(8-12)25-11-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23)
InChIKeyWGGOODHMWPJRJL-UHFFFAOYSA-N
XLogP3.56
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111048024) is 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is COc1cccc(N/C(N)=N/Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is WGGOODHMWPJRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-24-14-6-3-5-13(9-14)23-16(21)22-10-12-4-2-7-15(8-12)25-11-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 353.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111048024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).