1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C17H18F3N3O — CID 110954670

IUPAC1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H18F3N3O/c1-21-16(22-11-13-7-3-2-4-8-13)23-12-14-9-5-6-10-15(14)24-17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23)
InChIKeyWEQFTFHDZDGEHY-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.45
Rot. Bonds5

About 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 110954670) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID110954670
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H18F3N3O/c1-21-16(22-11-13-7-3-2-4-8-13)23-12-14-9-5-6-10-15(14)24-17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23)
InChIKeyWEQFTFHDZDGEHY-UHFFFAOYSA-N
XLogP3.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.45
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 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 110954670) is 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is WEQFTFHDZDGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-21-16(22-11-13-7-3-2-4-8-13)23-12-14-9-5-6-10-15(14)24-17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 337.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110954670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).