2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine

C16H16F3N3O3S — CID 102482991

IUPAC2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine
SMILESCOc1ccc(N/C(=N/Cc2ccccc2)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O3S/c1-25-14-9-7-13(8-10-14)21-15(22-26(23,24)16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,20,21,22)
InChIKeyKAZVNUNWBROWGE-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.10
Rot. Bonds5

About 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine

2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine (PubChem CID 102482991) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine
PubChem CID102482991
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine
SMILESCOc1ccc(N/C(=N/Cc2ccccc2)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O3S/c1-25-14-9-7-13(8-10-14)21-15(22-26(23,24)16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,20,21,22)
InChIKeyKAZVNUNWBROWGE-UHFFFAOYSA-N
XLogP3.10
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
1-(4-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-3-methylsulfonylguanidine
CID 46379145
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
CID 135029912
N'-benzyl-N-[2-(4-methoxyanilino)ethyl]-N-methylbenzenecarboximidamide
CID 10547372
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
1-(3,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl]-3-methylsulfonylguanidine
CID 46379169
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine?
The IUPAC name of 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine (CID 102482991) is 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine?
The canonical SMILES for 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine is COc1ccc(N/C(=N/Cc2ccccc2)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine?
The InChIKey is KAZVNUNWBROWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-25-14-9-7-13(8-10-14)21-15(22-26(23,24)16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,20,21,22).
What are the key properties of 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine?
2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine has a molecular weight of 387.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methoxyphenyl)-3-(trifluoromethylsulfonyl)guanidine is sourced from PubChem (CID 102482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).