2-(difluoromethylsulfinyl)-6-methylaniline

C8H9F2NOS — CID 81187297

IUPAC2-(difluoromethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)C(F)F)c1N
InChIInChI=1S/C8H9F2NOS/c1-5-3-2-4-6(7(5)11)13(12)8(9)10/h2-4,8H,11H2,1H3
InChIKeyZCELISOORMLVSL-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.91
Rot. Bonds2

About 2-(difluoromethylsulfinyl)-6-methylaniline

2-(difluoromethylsulfinyl)-6-methylaniline (PubChem CID 81187297) has the molecular formula C8H9F2NOS and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(difluoromethylsulfinyl)-6-methylaniline.

Molecular Properties

Compound Name2-(difluoromethylsulfinyl)-6-methylaniline
PubChem CID81187297
Molecular FormulaC8H9F2NOS
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name2-(difluoromethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)C(F)F)c1N
InChIInChI=1S/C8H9F2NOS/c1-5-3-2-4-6(7(5)11)13(12)8(9)10/h2-4,8H,11H2,1H3
InChIKeyZCELISOORMLVSL-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.91
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 2-(difluoromethylsulfinyl)-6-methylaniline?
The IUPAC name of 2-(difluoromethylsulfinyl)-6-methylaniline (CID 81187297) is 2-(difluoromethylsulfinyl)-6-methylaniline.
What is the SMILES notation for 2-(difluoromethylsulfinyl)-6-methylaniline?
The canonical SMILES for 2-(difluoromethylsulfinyl)-6-methylaniline is Cc1cccc(S(=O)C(F)F)c1N.
What is the InChIKey of 2-(difluoromethylsulfinyl)-6-methylaniline?
The InChIKey is ZCELISOORMLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NOS/c1-5-3-2-4-6(7(5)11)13(12)8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 2-(difluoromethylsulfinyl)-6-methylaniline?
2-(difluoromethylsulfinyl)-6-methylaniline has a molecular weight of 205.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfinyl)-6-methylaniline is sourced from PubChem (CID 81187297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).