2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine

C16H15BrF3N3S — CID 54570464

IUPAC2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccccc1SCCBr)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3N3S/c17-8-9-24-14-7-2-1-6-13(14)23-15(21)22-12-5-3-4-11(10-12)16(18,19)20/h1-7,10H,8-9H2,(H3,21,22,23)
InChIKeyZWWLOYJDLLBVFL-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine

2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 54570464) has the molecular formula C16H15BrF3N3S and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID54570464
Molecular FormulaC16H15BrF3N3S
Molecular Weight418.28 g/mol
Exact Mass417.01
IUPAC Name2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccccc1SCCBr)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF3N3S/c17-8-9-24-14-7-2-1-6-13(14)23-15(21)22-12-5-3-4-11(10-12)16(18,19)20/h1-7,10H,8-9H2,(H3,21,22,23)
InChIKeyZWWLOYJDLLBVFL-UHFFFAOYSA-N
XLogP5.25
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 54570464) is 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1ccccc1SCCBr)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is ZWWLOYJDLLBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3S/c17-8-9-24-14-7-2-1-6-13(14)23-15(21)22-12-5-3-4-11(10-12)16(18,19)20/h1-7,10H,8-9H2,(H3,21,22,23).
What are the key properties of 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 418.28 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 54570464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).