3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline

C9H9BrF3NOS — CID 82841542

IUPAC3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c10-7-5-6(14)1-2-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyOASSUPHZYOVMPJ-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.66
Rot. Bonds4

About 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline

3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline (PubChem CID 82841542) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline
PubChem CID82841542
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c10-7-5-6(14)1-2-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyOASSUPHZYOVMPJ-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.66
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'}

Analyze 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline (CID 82841542) is 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline is Nc1ccc(SCCOC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The InChIKey is OASSUPHZYOVMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c10-7-5-6(14)1-2-8(7)16-4-3-15-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline has a molecular weight of 316.14 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(trifluoromethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 82841542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).