1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C13H19F3IN3O — CID 111037941

IUPAC1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C13H18F3N3O.HI/c1-9(2)7-18-12(17)19-8-10-5-3-4-6-11(10)20-13(14,15)16;/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19);1H
InChIKeyQSDGQMDVGYZHQE-UHFFFAOYSA-N
MW417.21 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111037941) has the molecular formula C13H19F3IN3O and a molecular weight of 417.21 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111037941
Molecular FormulaC13H19F3IN3O
Molecular Weight417.21 g/mol
Exact Mass417.05
IUPAC Name1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C13H18F3N3O.HI/c1-9(2)7-18-12(17)19-8-10-5-3-4-6-11(10)20-13(14,15)16;/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19);1H
InChIKeyQSDGQMDVGYZHQE-UHFFFAOYSA-N
XLogP3.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037930
1-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053690
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111997939

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111037941) is 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QSDGQMDVGYZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O.HI/c1-9(2)7-18-12(17)19-8-10-5-3-4-6-11(10)20-13(14,15)16;/h3-6,9H,7-8H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 417.21 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111037941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).