2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline

C11H14F3NO2S — CID 81174929

IUPAC2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESCCOCCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO2S/c1-2-17-5-6-18(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyDUSFXRHZDHJOHO-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.43
Rot. Bonds5

About 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline

2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline (PubChem CID 81174929) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
PubChem CID81174929
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESCCOCCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO2S/c1-2-17-5-6-18(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyDUSFXRHZDHJOHO-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline (CID 81174929) is 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline is CCOCCS(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline?
The InChIKey is DUSFXRHZDHJOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-17-5-6-18(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline?
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline has a molecular weight of 281.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81174929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).