1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN3O — CID 111040842

IUPAC1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCc1ccccc1
InChIInChI=1S/C18H20F3N3O.HI/c19-18(20,21)13-25-16-8-6-15(7-9-16)12-24-17(22)23-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,22,23,24);1H
InChIKeyVJNWKQKABFDZFY-UHFFFAOYSA-N
MW479.28 g/mol
LogP3.89
Rot. Bonds7

About 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111040842) has the molecular formula C18H21F3IN3O and a molecular weight of 479.28 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111040842
Molecular FormulaC18H21F3IN3O
Molecular Weight479.28 g/mol
Exact Mass479.07
IUPAC Name1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCc1ccccc1
InChIInChI=1S/C18H20F3N3O.HI/c19-18(20,21)13-25-16-8-6-15(7-9-16)12-24-17(22)23-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,22,23,24);1H
InChIKeyVJNWKQKABFDZFY-UHFFFAOYSA-N
XLogP3.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.89
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-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048038
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111052997
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111089808
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111061038
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111040842) is 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VJNWKQKABFDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O.HI/c19-18(20,21)13-25-16-8-6-15(7-9-16)12-24-17(22)23-11-10-14-4-2-1-3-5-14;/h1-9H,10-13H2,(H3,22,23,24);1H.
What are the key properties of 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 479.28 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111040842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).