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

C17H18F3N3 — CID 110953874

IUPAC1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3/c1-21-16(22-11-13-6-3-2-4-7-13)23-12-14-8-5-9-15(10-14)17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23)
InChIKeyCAVPZADEIUVFGM-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.57
Rot. Bonds4

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

1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 110953874) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID110953874
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3/c1-21-16(22-11-13-6-3-2-4-7-13)23-12-14-8-5-9-15(10-14)17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23)
InChIKeyCAVPZADEIUVFGM-UHFFFAOYSA-N
XLogP3.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267725
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268197
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 110953874) is 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CAVPZADEIUVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c1-21-16(22-11-13-6-3-2-4-7-13)23-12-14-8-5-9-15(10-14)17(18,19)20/h2-10H,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 321.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).