4-(difluoromethylsulfinyl)-2-fluoroaniline

C7H6F3NOS — CID 81190328

IUPAC4-(difluoromethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)C(F)F)cc1F
InChIInChI=1S/C7H6F3NOS/c8-5-3-4(1-2-6(5)11)13(12)7(9)10/h1-3,7H,11H2
InChIKeyMEGQUUQMKMEZPI-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.74
Rot. Bonds2

About 4-(difluoromethylsulfinyl)-2-fluoroaniline

4-(difluoromethylsulfinyl)-2-fluoroaniline (PubChem CID 81190328) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-(difluoromethylsulfinyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfinyl)-2-fluoroaniline
PubChem CID81190328
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name4-(difluoromethylsulfinyl)-2-fluoroaniline
SMILESNc1ccc(S(=O)C(F)F)cc1F
InChIInChI=1S/C7H6F3NOS/c8-5-3-4(1-2-6(5)11)13(12)7(9)10/h1-3,7H,11H2
InChIKeyMEGQUUQMKMEZPI-UHFFFAOYSA-N
XLogP1.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.74
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-(difluoromethylsulfinyl)-2-fluoroaniline?
The IUPAC name of 4-(difluoromethylsulfinyl)-2-fluoroaniline (CID 81190328) is 4-(difluoromethylsulfinyl)-2-fluoroaniline.
What is the SMILES notation for 4-(difluoromethylsulfinyl)-2-fluoroaniline?
The canonical SMILES for 4-(difluoromethylsulfinyl)-2-fluoroaniline is Nc1ccc(S(=O)C(F)F)cc1F.
What is the InChIKey of 4-(difluoromethylsulfinyl)-2-fluoroaniline?
The InChIKey is MEGQUUQMKMEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-5-3-4(1-2-6(5)11)13(12)7(9)10/h1-3,7H,11H2.
What are the key properties of 4-(difluoromethylsulfinyl)-2-fluoroaniline?
4-(difluoromethylsulfinyl)-2-fluoroaniline has a molecular weight of 209.19 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfinyl)-2-fluoroaniline is sourced from PubChem (CID 81190328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).