3-chloro-2-(2,2-difluoroethylsulfanyl)aniline

C8H8ClF2NS — CID 54594489

IUPAC3-chloro-2-(2,2-difluoroethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2
InChIKeyBNCQGWMLWMLWEN-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.28
Rot. Bonds3

About 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline

3-chloro-2-(2,2-difluoroethylsulfanyl)aniline (PubChem CID 54594489) has the molecular formula C8H8ClF2NS and a molecular weight of 223.68 g/mol. Its IUPAC name is 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,2-difluoroethylsulfanyl)aniline
PubChem CID54594489
Molecular FormulaC8H8ClF2NS
Molecular Weight223.68 g/mol
Exact Mass223.00
IUPAC Name3-chloro-2-(2,2-difluoroethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2
InChIKeyBNCQGWMLWMLWEN-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.28
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 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline (CID 54594489) is 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline is Nc1cccc(Cl)c1SCC(F)F.
What is the InChIKey of 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The InChIKey is BNCQGWMLWMLWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2.
What are the key properties of 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
3-chloro-2-(2,2-difluoroethylsulfanyl)aniline has a molecular weight of 223.68 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2-difluoroethylsulfanyl)aniline is sourced from PubChem (CID 54594489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).