5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

C11H13BrF3NO2S — CID 81184558

IUPAC5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)CCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO2S/c12-8-2-3-10(9(16)6-8)19(17)5-1-4-18-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyZSSAHZGBZLUCGV-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.11
Rot. Bonds6

About 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (PubChem CID 81184558) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
PubChem CID81184558
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESNc1cc(Br)ccc1S(=O)CCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO2S/c12-8-2-3-10(9(16)6-8)19(17)5-1-4-18-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyZSSAHZGBZLUCGV-UHFFFAOYSA-N
XLogP3.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (CID 81184558) is 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is Nc1cc(Br)ccc1S(=O)CCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The InChIKey is ZSSAHZGBZLUCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c12-8-2-3-10(9(16)6-8)19(17)5-1-4-18-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline has a molecular weight of 360.20 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is sourced from PubChem (CID 81184558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).