4-bromo-2-(2-fluorophenyl)sulfanylaniline

C12H9BrFNS — CID 65342163

IUPAC4-bromo-2-(2-fluorophenyl)sulfanylaniline
SMILESNc1ccc(Br)cc1Sc1ccccc1F
InChIInChI=1S/C12H9BrFNS/c13-8-5-6-10(15)12(7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2
InChIKeyYDBGQJSLOTZHRO-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.32
Rot. Bonds2

About 4-bromo-2-(2-fluorophenyl)sulfanylaniline

4-bromo-2-(2-fluorophenyl)sulfanylaniline (PubChem CID 65342163) has the molecular formula C12H9BrFNS and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-(2-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-bromo-2-(2-fluorophenyl)sulfanylaniline
PubChem CID65342163
Molecular FormulaC12H9BrFNS
Molecular Weight298.18 g/mol
Exact Mass296.96
IUPAC Name4-bromo-2-(2-fluorophenyl)sulfanylaniline
SMILESNc1ccc(Br)cc1Sc1ccccc1F
InChIInChI=1S/C12H9BrFNS/c13-8-5-6-10(15)12(7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2
InChIKeyYDBGQJSLOTZHRO-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.32
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 4-bromo-2-(2-fluorophenyl)sulfanylaniline?
The IUPAC name of 4-bromo-2-(2-fluorophenyl)sulfanylaniline (CID 65342163) is 4-bromo-2-(2-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 4-bromo-2-(2-fluorophenyl)sulfanylaniline?
The canonical SMILES for 4-bromo-2-(2-fluorophenyl)sulfanylaniline is Nc1ccc(Br)cc1Sc1ccccc1F.
What is the InChIKey of 4-bromo-2-(2-fluorophenyl)sulfanylaniline?
The InChIKey is YDBGQJSLOTZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNS/c13-8-5-6-10(15)12(7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2.
What are the key properties of 4-bromo-2-(2-fluorophenyl)sulfanylaniline?
4-bromo-2-(2-fluorophenyl)sulfanylaniline has a molecular weight of 298.18 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 65342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).