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

C13H19F3IN3O2 — CID 111025448

IUPAC2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C13H18F3N3O2.HI/c1-2-20-9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19);1H
InChIKeyOMFLWKDGMOJCHT-UHFFFAOYSA-N
MW433.21 g/mol
LogP3.36
Rot. Bonds7

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

2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111025448) has the molecular formula C13H19F3IN3O2 and a molecular weight of 433.21 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111025448
Molecular FormulaC13H19F3IN3O2
Molecular Weight433.21 g/mol
Exact Mass433.05
IUPAC Name2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C13H18F3N3O2.HI/c1-2-20-9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19);1H
InChIKeyOMFLWKDGMOJCHT-UHFFFAOYSA-N
XLogP3.36
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111025448) is 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CCOCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is OMFLWKDGMOJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2.HI/c1-2-20-9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 433.21 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111025448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).