5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline

C9H9ClF3NO2S — CID 81174951

IUPAC5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)CCOC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-2-8(7(14)5-6)17(15)4-3-16-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyGSVIBFHYJMZYHA-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline

5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline (PubChem CID 81174951) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline
PubChem CID81174951
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)CCOC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-2-8(7(14)5-6)17(15)4-3-16-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyGSVIBFHYJMZYHA-UHFFFAOYSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(trifluoromethoxy)ethylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline (CID 81174951) is 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline is Nc1cc(Cl)ccc1S(=O)CCOC(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline?
The InChIKey is GSVIBFHYJMZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c10-6-1-2-8(7(14)5-6)17(15)4-3-16-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline?
5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline has a molecular weight of 287.69 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 81174951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).