1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine

C23H22F3N3O2S — CID 138974992

IUPAC1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine
SMILESCN(/C(=N\S(=O)(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F3N3O2S/c1-28(21-15-9-4-10-16-21)22(27-32(30,31)23(24,25)26)29(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16H,17-18H2,1H3/b27-22+
InChIKeyXDKMYRFOYRPKMX-HPNDGRJYSA-N
MW461.51 g/mol
LogP5.03
Rot. Bonds6

About 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine

1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine (PubChem CID 138974992) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine.

Molecular Properties

Compound Name1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine
PubChem CID138974992
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine
SMILESCN(/C(=N\S(=O)(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F3N3O2S/c1-28(21-15-9-4-10-16-21)22(27-32(30,31)23(24,25)26)29(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16H,17-18H2,1H3/b27-22+
InChIKeyXDKMYRFOYRPKMX-HPNDGRJYSA-N
XLogP5.03
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
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 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine?
The IUPAC name of 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine (CID 138974992) is 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine.
What is the SMILES notation for 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine?
The canonical SMILES for 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine is CN(/C(=N\S(=O)(=O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine?
The InChIKey is XDKMYRFOYRPKMX-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-28(21-15-9-4-10-16-21)22(27-32(30,31)23(24,25)26)29(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16H,17-18H2,1H3/b27-22+.
What are the key properties of 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine?
1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine has a molecular weight of 461.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-methyl-3-phenyl-2-(trifluoromethylsulfonyl)guanidine is sourced from PubChem (CID 138974992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).