3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

C11H13BrF3NO2S — CID 82834375

IUPAC3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3NO2S/c12-9-6-8(16)2-3-10(9)19(17)5-1-4-18-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeySYYJGNOGZIAAMK-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.11
Rot. Bonds6

About 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (PubChem CID 82834375) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
PubChem CID82834375
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3NO2S/c12-9-6-8(16)2-3-10(9)19(17)5-1-4-18-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeySYYJGNOGZIAAMK-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 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (CID 82834375) is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is Nc1ccc(S(=O)CCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The InChIKey is SYYJGNOGZIAAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c12-9-6-8(16)2-3-10(9)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 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
3-bromo-4-[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 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is sourced from PubChem (CID 82834375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).