2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C9H10F3N3O — CID 69132528

IUPAC2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)16-7-4-2-1-3-6(7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15)
InChIKeyRMYSASBWAMRNTC-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.36
Rot. Bonds3

About 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 69132528) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID69132528
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)16-7-4-2-1-3-6(7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15)
InChIKeyRMYSASBWAMRNTC-UHFFFAOYSA-N
XLogP1.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 69132528) is 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is NC(N)=NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is RMYSASBWAMRNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)16-7-4-2-1-3-6(7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15).
What are the key properties of 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 233.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 69132528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).