1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C17H19F3IN3O — CID 111073048

IUPAC1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(C(F)(F)F)cc2)cc1.I
InChIInChI=1S/C17H18F3N3O.HI/c1-12-2-6-14(7-3-12)23-16(21)22-10-11-24-15-8-4-13(5-9-15)17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H
InChIKeyNXPXSTAVDZMGGH-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111073048) has the molecular formula C17H19F3IN3O and a molecular weight of 465.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111073048
Molecular FormulaC17H19F3IN3O
Molecular Weight465.26 g/mol
Exact Mass465.05
IUPAC Name1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(C(F)(F)F)cc2)cc1.I
InChIInChI=1S/C17H18F3N3O.HI/c1-12-2-6-14(7-3-12)23-16(21)22-10-11-24-15-8-4-13(5-9-15)17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H
InChIKeyNXPXSTAVDZMGGH-UHFFFAOYSA-N
XLogP4.44
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.44
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'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111819421
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111806139
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111073048) is 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCOc2ccc(C(F)(F)F)cc2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is NXPXSTAVDZMGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.HI/c1-12-2-6-14(7-3-12)23-16(21)22-10-11-24-15-8-4-13(5-9-15)17(18,19)20;/h2-9H,10-11H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 465.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111073048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).