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

C13H19F3N4O — CID 111023894

IUPAC2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N4O/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)
InChIKeyFLPXGSVYLRBPCA-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.26
Rot. Bonds6

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

2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111023894) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111023894
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N4O/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)
InChIKeyFLPXGSVYLRBPCA-UHFFFAOYSA-N
XLogP2.26
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.26
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'}

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Related Compounds

2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
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
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
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?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111023894) is 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CN(C)CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is FLPXGSVYLRBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/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).
What are the key properties of 2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 304.32 g/mol, XLogP of 2.26, 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 is sourced from PubChem (CID 111023894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).