2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C15H17F3IN3O2S — CID 111823846

IUPAC2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1cccs1.I
InChIInChI=1S/C15H16F3N3O2S.HI/c1-14(22,12-3-2-8-24-12)9-20-13(19)21-10-4-6-11(7-5-10)23-15(16,17)18;/h2-8,22H,9H2,1H3,(H3,19,20,21);1H
InChIKeyWHQKZYTZAMQCAK-UHFFFAOYSA-N
MW487.29 g/mol
LogP3.90
Rot. Bonds5

About 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111823846) has the molecular formula C15H17F3IN3O2S and a molecular weight of 487.29 g/mol. Its IUPAC name is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111823846
Molecular FormulaC15H17F3IN3O2S
Molecular Weight487.29 g/mol
Exact Mass487.00
IUPAC Name2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1cccs1.I
InChIInChI=1S/C15H16F3N3O2S.HI/c1-14(22,12-3-2-8-24-12)9-20-13(19)21-10-4-6-11(7-5-10)23-15(16,17)18;/h2-8,22H,9H2,1H3,(H3,19,20,21);1H
InChIKeyWHQKZYTZAMQCAK-UHFFFAOYSA-N
XLogP3.90
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.29
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061965
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 110061966
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819956
1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823896
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111823846) is 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1cccs1.I.
What is the InChIKey of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is WHQKZYTZAMQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S.HI/c1-14(22,12-3-2-8-24-12)9-20-13(19)21-10-4-6-11(7-5-10)23-15(16,17)18;/h2-8,22H,9H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 487.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).