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

C8H8ClF2NS — CID 60922405

IUPAC5-chloro-2-(2,2-difluoroethylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCC(F)F
InChIInChI=1S/C8H8ClF2NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKeyWAZLTUYNBCRRSZ-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.28
Rot. Bonds3

About 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline

5-chloro-2-(2,2-difluoroethylsulfanyl)aniline (PubChem CID 60922405) has the molecular formula C8H8ClF2NS and a molecular weight of 223.68 g/mol. Its IUPAC name is 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2,2-difluoroethylsulfanyl)aniline
PubChem CID60922405
Molecular FormulaC8H8ClF2NS
Molecular Weight223.68 g/mol
Exact Mass223.00
IUPAC Name5-chloro-2-(2,2-difluoroethylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCC(F)F
InChIInChI=1S/C8H8ClF2NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKeyWAZLTUYNBCRRSZ-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 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline (CID 60922405) is 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline is Nc1cc(Cl)ccc1SCC(F)F.
What is the InChIKey of 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
The InChIKey is WAZLTUYNBCRRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline?
5-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 5-chloro-2-(2,2-difluoroethylsulfanyl)aniline is sourced from PubChem (CID 60922405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).