2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H16F4IN3O2 — CID 111058141

IUPAC2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F4N3O2.HI/c17-13-4-2-1-3-12(13)14(24)9-22-15(21)23-10-5-7-11(8-6-10)25-16(18,19)20;/h1-8,14,24H,9H2,(H3,21,22,23);1H
InChIKeyIITRGDHBGVAFRL-UHFFFAOYSA-N
MW485.22 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111058141) has the molecular formula C16H16F4IN3O2 and a molecular weight of 485.22 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111058141
Molecular FormulaC16H16F4IN3O2
Molecular Weight485.22 g/mol
Exact Mass485.02
IUPAC Name2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F4N3O2.HI/c17-13-4-2-1-3-12(13)14(24)9-22-15(21)23-10-5-7-11(8-6-10)25-16(18,19)20;/h1-8,14,24H,9H2,(H3,21,22,23);1H
InChIKeyIITRGDHBGVAFRL-UHFFFAOYSA-N
XLogP3.80
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.22
LogP ≤ 53.80
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-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
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
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058117
2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111807497
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058156
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111028998
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111058141) is 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CC(O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is IITRGDHBGVAFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O2.HI/c17-13-4-2-1-3-12(13)14(24)9-22-15(21)23-10-5-7-11(8-6-10)25-16(18,19)20;/h1-8,14,24H,9H2,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 485.22 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111058141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).