5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline

C8H7BrF3NS — CID 43306181

IUPAC5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCC(F)(F)F
InChIInChI=1S/C8H7BrF3NS/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyGDGXEEYQVMHTFA-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.69
Rot. Bonds2

About 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline

5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 43306181) has the molecular formula C8H7BrF3NS and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID43306181
Molecular FormulaC8H7BrF3NS
Molecular Weight286.12 g/mol
Exact Mass284.94
IUPAC Name5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCC(F)(F)F
InChIInChI=1S/C8H7BrF3NS/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyGDGXEEYQVMHTFA-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 43306181) is 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline is Nc1cc(Br)ccc1SCC(F)(F)F.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is GDGXEEYQVMHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NS/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline?
5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 286.12 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 43306181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).