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

C15H22F3N3O3S — CID 109471539

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22F3N3O3S/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)
InChIKeyVUNQNHHUNHJHCU-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.98
Rot. Bonds8

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

1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471539) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471539
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22F3N3O3S/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)
InChIKeyVUNQNHHUNHJHCU-UHFFFAOYSA-N
XLogP1.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109471539) is 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VUNQNHHUNHJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/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).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 381.42 g/mol, XLogP of 1.98, 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 is sourced from PubChem (CID 109471539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).