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

C17H19F3IN3O2 — CID 111076988

IUPAC1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccccc2OCC(F)(F)F)c1.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-14-7-4-6-13(9-14)23-16(21)22-10-12-5-2-3-8-15(12)25-11-17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H
InChIKeyFOZAOWKUXJFVTK-UHFFFAOYSA-N
MW481.26 g/mol
LogP4.18
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111076988) has the molecular formula C17H19F3IN3O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111076988
Molecular FormulaC17H19F3IN3O2
Molecular Weight481.26 g/mol
Exact Mass481.05
IUPAC Name1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccccc2OCC(F)(F)F)c1.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-14-7-4-6-13(9-14)23-16(21)22-10-12-5-2-3-8-15(12)25-11-17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H
InChIKeyFOZAOWKUXJFVTK-UHFFFAOYSA-N
XLogP4.18
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 54.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083964
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111076988) is 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2ccccc2OCC(F)(F)F)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FOZAOWKUXJFVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.HI/c1-24-14-7-4-6-13(9-14)23-16(21)22-10-12-5-2-3-8-15(12)25-11-17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 481.26 g/mol, XLogP of 4.18, 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-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).