4-bromo-2-(2-fluoroethylsulfanyl)aniline

C8H9BrFNS — CID 80694090

IUPAC4-bromo-2-(2-fluoroethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCCF
InChIInChI=1S/C8H9BrFNS/c9-6-1-2-7(11)8(5-6)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyKVJVJIVBNDGHPY-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.09
Rot. Bonds3

About 4-bromo-2-(2-fluoroethylsulfanyl)aniline

4-bromo-2-(2-fluoroethylsulfanyl)aniline (PubChem CID 80694090) has the molecular formula C8H9BrFNS and a molecular weight of 250.14 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-fluoroethylsulfanyl)aniline
PubChem CID80694090
Molecular FormulaC8H9BrFNS
Molecular Weight250.14 g/mol
Exact Mass248.96
IUPAC Name4-bromo-2-(2-fluoroethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCCF
InChIInChI=1S/C8H9BrFNS/c9-6-1-2-7(11)8(5-6)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyKVJVJIVBNDGHPY-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.09
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-fluoroethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(2-fluoroethylsulfanyl)aniline (CID 80694090) is 4-bromo-2-(2-fluoroethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-fluoroethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(2-fluoroethylsulfanyl)aniline is Nc1ccc(Br)cc1SCCF.
What is the InChIKey of 4-bromo-2-(2-fluoroethylsulfanyl)aniline?
The InChIKey is KVJVJIVBNDGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNS/c9-6-1-2-7(11)8(5-6)12-4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 4-bromo-2-(2-fluoroethylsulfanyl)aniline?
4-bromo-2-(2-fluoroethylsulfanyl)aniline has a molecular weight of 250.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoroethylsulfanyl)aniline is sourced from PubChem (CID 80694090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).