5-chloro-2-(2-fluoroethylsulfanyl)aniline

C8H9ClFNS — CID 80693772

IUPAC5-chloro-2-(2-fluoroethylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCF
InChIInChI=1S/C8H9ClFNS/c9-6-1-2-8(7(11)5-6)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyAKSIZSXTJSTAKK-UHFFFAOYSA-N
MW205.69 g/mol
LogP2.98
Rot. Bonds3

About 5-chloro-2-(2-fluoroethylsulfanyl)aniline

5-chloro-2-(2-fluoroethylsulfanyl)aniline (PubChem CID 80693772) has the molecular formula C8H9ClFNS and a molecular weight of 205.69 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2-fluoroethylsulfanyl)aniline
PubChem CID80693772
Molecular FormulaC8H9ClFNS
Molecular Weight205.69 g/mol
Exact Mass205.01
IUPAC Name5-chloro-2-(2-fluoroethylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCF
InChIInChI=1S/C8H9ClFNS/c9-6-1-2-8(7(11)5-6)12-4-3-10/h1-2,5H,3-4,11H2
InChIKeyAKSIZSXTJSTAKK-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 52.98
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 5-chloro-2-(2-fluoroethylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-(2-fluoroethylsulfanyl)aniline (CID 80693772) is 5-chloro-2-(2-fluoroethylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-(2-fluoroethylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-(2-fluoroethylsulfanyl)aniline is Nc1cc(Cl)ccc1SCCF.
What is the InChIKey of 5-chloro-2-(2-fluoroethylsulfanyl)aniline?
The InChIKey is AKSIZSXTJSTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNS/c9-6-1-2-8(7(11)5-6)12-4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 5-chloro-2-(2-fluoroethylsulfanyl)aniline?
5-chloro-2-(2-fluoroethylsulfanyl)aniline has a molecular weight of 205.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoroethylsulfanyl)aniline is sourced from PubChem (CID 80693772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).