1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O3S — CID 109471538

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C15H22F3N3O3S.HI/c1-3-19-14(20-9-8-15(16,17)18)21-10-11-24-12-4-6-13(7-5-12)25(2,22)23;/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyJSZMJDJPMMXBOA-UHFFFAOYSA-N
MW509.33 g/mol
LogP2.59
Rot. Bonds8

About 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471538) has the molecular formula C15H23F3IN3O3S and a molecular weight of 509.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471538
Molecular FormulaC15H23F3IN3O3S
Molecular Weight509.33 g/mol
Exact Mass509.05
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C15H22F3N3O3S.HI/c1-3-19-14(20-9-8-15(16,17)18)21-10-11-24-12-4-6-13(7-5-12)25(2,22)23;/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyJSZMJDJPMMXBOA-UHFFFAOYSA-N
XLogP2.59
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-Methylsulfonylphenoxy)ethyl]-3-prop-2-enylurea
CID 53599043
1-Ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]urea
CID 72021652
1-[4-(1,1-difluoroethoxy)phenyl]sulfinyl-N-propyl-4,5-dihydroimidazol-2-amine
CID 145118195
1-(3,5-difluoro-4-methylsulfonylphenoxy)-N-methylpropan-2-amine
CID 170121090
3,3,3-Trifluoro-2-(4-methylsulfonylphenoxy)propan-1-amine
CID 43806869
N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
CID 55065165
2-[2-(difluoromethylsulfonyl)phenoxy]-N-ethylethanamine
CID 55065305
2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine
CID 55093121
1,1,1-Trifluoro-2-(4-methylsulfonylphenoxy)pentan-3-amine
CID 61648062
2-[4-(difluoromethylsulfonyl)phenoxy]-N-ethylethanamine
CID 62347537
N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
CID 62347590
3-[4-(difluoromethylsulfonyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 62347602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471538) is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JSZMJDJPMMXBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S.HI/c1-3-19-14(20-9-8-15(16,17)18)21-10-11-24-12-4-6-13(7-5-12)25(2,22)23;/h4-7H,3,8-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 509.33 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).