4-(trifluoromethylsulfinyl)aniline

C7H6F3NOS — CID 2354794

IUPAC4-(trifluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeyKVWKPVIFLYKWDP-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.90
Rot. Bonds1

About 4-(trifluoromethylsulfinyl)aniline

4-(trifluoromethylsulfinyl)aniline (PubChem CID 2354794) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name4-(trifluoromethylsulfinyl)aniline
PubChem CID2354794
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name4-(trifluoromethylsulfinyl)aniline
SMILESNc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeyKVWKPVIFLYKWDP-UHFFFAOYSA-N
XLogP1.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.90
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 4-(trifluoromethylsulfinyl)aniline?
The IUPAC name of 4-(trifluoromethylsulfinyl)aniline (CID 2354794) is 4-(trifluoromethylsulfinyl)aniline.
What is the SMILES notation for 4-(trifluoromethylsulfinyl)aniline?
The canonical SMILES for 4-(trifluoromethylsulfinyl)aniline is Nc1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfinyl)aniline?
The InChIKey is KVWKPVIFLYKWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2.
What are the key properties of 4-(trifluoromethylsulfinyl)aniline?
4-(trifluoromethylsulfinyl)aniline has a molecular weight of 209.19 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfinyl)aniline is sourced from PubChem (CID 2354794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).