1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C18H28F3N3O3S — CID 111634778

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H28F3N3O3S/c1-17(2,9-10-28(4,25)26)12-24-16(22-3)23-11-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24)
InChIKeyHVUPYKDWMQSXSS-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.75
Rot. Bonds9

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111634778) has the molecular formula C18H28F3N3O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111634778
Molecular FormulaC18H28F3N3O3S
Molecular Weight423.50 g/mol
Exact Mass423.18
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H28F3N3O3S/c1-17(2,9-10-28(4,25)26)12-24-16(22-3)23-11-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24)
InChIKeyHVUPYKDWMQSXSS-UHFFFAOYSA-N
XLogP2.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.75
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

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111393941
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111634726
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111634778) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is HVUPYKDWMQSXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O3S/c1-17(2,9-10-28(4,25)26)12-24-16(22-3)23-11-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,9-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 423.50 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111634778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).