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

C10H11BrF3NO2S — CID 82834104

IUPAC3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NO2S/c11-8-5-7(15)1-2-9(8)18(16)4-3-17-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyTZRMLASUGVVUFV-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.72
Rot. Bonds5

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

3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (PubChem CID 82834104) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
PubChem CID82834104
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NO2S/c11-8-5-7(15)1-2-9(8)18(16)4-3-17-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyTZRMLASUGVVUFV-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.72
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-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (CID 82834104) is 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is Nc1ccc(S(=O)CCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The InChIKey is TZRMLASUGVVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c11-8-5-7(15)1-2-9(8)18(16)4-3-17-6-10(12,13)14/h1-2,5H,3-4,6,15H2.
What are the key properties of 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline has a molecular weight of 346.17 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 82834104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).