2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine

C11H10F3N5 — CID 126836803

IUPAC2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5/c12-11(13,14)8-5-7(19-4-3-17-6-19)1-2-9(8)18-10(15)16/h1-6H,(H4,15,16,18)
InChIKeyODJFZIYQLLVUDG-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.80
Rot. Bonds2

About 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine

2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine (PubChem CID 126836803) has the molecular formula C11H10F3N5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine
PubChem CID126836803
Molecular FormulaC11H10F3N5
Molecular Weight269.23 g/mol
Exact Mass269.09
IUPAC Name2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1ccc(-n2ccnc2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N5/c12-11(13,14)8-5-7(19-4-3-17-6-19)1-2-9(8)18-10(15)16/h1-6H,(H4,15,16,18)
InChIKeyODJFZIYQLLVUDG-UHFFFAOYSA-N
XLogP1.80
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine (CID 126836803) is 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine is NC(N)=Nc1ccc(-n2ccnc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is ODJFZIYQLLVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5/c12-11(13,14)8-5-7(19-4-3-17-6-19)1-2-9(8)18-10(15)16/h1-6H,(H4,15,16,18).
What are the key properties of 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine?
2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 269.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 126836803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).