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

C17H19F3IN3O — CID 111024907

IUPAC2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCc1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O.HI/c18-17(19,20)24-15-10-8-14(9-11-15)23-16(21)22-12-4-7-13-5-2-1-3-6-13;/h1-3,5-6,8-11H,4,7,12H2,(H3,21,22,23);1H
InChIKeyPVYSMNORVYUUJS-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.56
Rot. Bonds6

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

2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111024907) has the molecular formula C17H19F3IN3O and a molecular weight of 465.26 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111024907
Molecular FormulaC17H19F3IN3O
Molecular Weight465.26 g/mol
Exact Mass465.05
IUPAC Name2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCc1ccccc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O.HI/c18-17(19,20)24-15-10-8-14(9-11-15)23-16(21)22-12-4-7-13-5-2-1-3-6-13;/h1-3,5-6,8-11H,4,7,12H2,(H3,21,22,23);1H
InChIKeyPVYSMNORVYUUJS-UHFFFAOYSA-N
XLogP4.56
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]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-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090959
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-[2-(benzenesulfinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111809859
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111024907) is 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCCc1ccccc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is PVYSMNORVYUUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.HI/c18-17(19,20)24-15-10-8-14(9-11-15)23-16(21)22-12-4-7-13-5-2-1-3-6-13;/h1-3,5-6,8-11H,4,7,12H2,(H3,21,22,23);1H.
What are the key properties of 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 465.26 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111024907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).