1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H22F4IN3O2S — CID 111890110

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCS(=O)(=O)CC.I
InChIInChI=1S/C15H21F4N3O2S.HI/c1-3-20-14(21-7-8-25(23,24)4-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeyWBVNHUINRZBJBL-UHFFFAOYSA-N
MW511.32 g/mol
LogP2.95
Rot. Bonds7

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111890110) has the molecular formula C15H22F4IN3O2S and a molecular weight of 511.32 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111890110
Molecular FormulaC15H22F4IN3O2S
Molecular Weight511.32 g/mol
Exact Mass511.04
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCS(=O)(=O)CC.I
InChIInChI=1S/C15H21F4N3O2S.HI/c1-3-20-14(21-7-8-25(23,24)4-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeyWBVNHUINRZBJBL-UHFFFAOYSA-N
XLogP2.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
propan-2-yl 3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111889332
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111889320
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
N-[2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111889744
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111889336
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111890110) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WBVNHUINRZBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O2S.HI/c1-3-20-14(21-7-8-25(23,24)4-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111890110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).