2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H19F3IN3O2 — CID 111099807

IUPAC2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2.HI/c18-17(19,20)25-15-8-6-13(7-9-15)23-16(21)22-11-14(24)10-12-4-2-1-3-5-12;/h1-9,14,24H,10-11H2,(H3,21,22,23);1H
InChIKeyVSKSEAFKELUBIR-UHFFFAOYSA-N
MW481.26 g/mol
LogP3.53
Rot. Bonds6

About 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111099807) has the molecular formula C17H19F3IN3O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111099807
Molecular FormulaC17H19F3IN3O2
Molecular Weight481.26 g/mol
Exact Mass481.05
IUPAC Name2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2.HI/c18-17(19,20)25-15-8-6-13(7-9-15)23-16(21)22-11-14(24)10-12-4-2-1-3-5-12;/h1-9,14,24H,10-11H2,(H3,21,22,23);1H
InChIKeyVSKSEAFKELUBIR-UHFFFAOYSA-N
XLogP3.53
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 53.53
H-Bond Donors ≤ 53
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-hydroxy-3-phenylpropyl)-1-phenylguanidine;hydroiodide
CID 111099855
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090959
2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111809859

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111099807) is 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CC(O)Cc1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is VSKSEAFKELUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.HI/c18-17(19,20)25-15-8-6-13(7-9-15)23-16(21)22-11-14(24)10-12-4-2-1-3-5-12;/h1-9,14,24H,10-11H2,(H3,21,22,23);1H.
What are the key properties of 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 481.26 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111099807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).