1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H20F4IN3O2 — CID 111847476

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C18H19F4N3O2.HI/c1-23-17(24-10-12-7-8-16(26-2)14(19)9-12)25-11-13-5-3-4-6-15(13)27-18(20,21)22;/h3-9H,10-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyKAAJMEHZMALVEB-UHFFFAOYSA-N
MW513.27 g/mol
LogP4.22
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847476) has the molecular formula C18H20F4IN3O2 and a molecular weight of 513.27 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847476
Molecular FormulaC18H20F4IN3O2
Molecular Weight513.27 g/mol
Exact Mass513.05
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C18H19F4N3O2.HI/c1-23-17(24-10-12-7-8-16(26-2)14(19)9-12)25-11-13-5-3-4-6-15(13)27-18(20,21)22;/h3-9H,10-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyKAAJMEHZMALVEB-UHFFFAOYSA-N
XLogP4.22
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.27
LogP ≤ 54.22
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'}

Analyze 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111848294
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847492
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847476) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(F)c1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KAAJMEHZMALVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2.HI/c1-23-17(24-10-12-7-8-16(26-2)14(19)9-12)25-11-13-5-3-4-6-15(13)27-18(20,21)22;/h3-9H,10-11H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.27 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).