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

C13H20F3IN4O — CID 111023893

IUPAC2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C13H19F3N4O.HI/c1-20(2)9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,3,8-9H2,1-2H3,(H3,17,18,19);1H
InChIKeyLMKJGAMXEZEYDA-UHFFFAOYSA-N
MW432.23 g/mol
LogP2.88
Rot. Bonds6

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

2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111023893) has the molecular formula C13H20F3IN4O and a molecular weight of 432.23 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111023893
Molecular FormulaC13H20F3IN4O
Molecular Weight432.23 g/mol
Exact Mass432.06
IUPAC Name2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C13H19F3N4O.HI/c1-20(2)9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,3,8-9H2,1-2H3,(H3,17,18,19);1H
InChIKeyLMKJGAMXEZEYDA-UHFFFAOYSA-N
XLogP2.88
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 52.88
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
CID 111023894
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
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-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-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111096499
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111023893) is 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is LMKJGAMXEZEYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O.HI/c1-20(2)9-3-8-18-12(17)19-10-4-6-11(7-5-10)21-13(14,15)16;/h4-7H,3,8-9H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 432.23 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111023893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).