4-bromo-2-(difluoromethylsulfinyl)aniline

C7H6BrF2NOS — CID 81206996

IUPAC4-bromo-2-(difluoromethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)C(F)F
InChIInChI=1S/C7H6BrF2NOS/c8-4-1-2-5(11)6(3-4)13(12)7(9)10/h1-3,7H,11H2
InChIKeyXNGWQELNBJFMLR-UHFFFAOYSA-N
MW270.10 g/mol
LogP2.36
Rot. Bonds2

About 4-bromo-2-(difluoromethylsulfinyl)aniline

4-bromo-2-(difluoromethylsulfinyl)aniline (PubChem CID 81206996) has the molecular formula C7H6BrF2NOS and a molecular weight of 270.10 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethylsulfinyl)aniline
PubChem CID81206996
Molecular FormulaC7H6BrF2NOS
Molecular Weight270.10 g/mol
Exact Mass268.93
IUPAC Name4-bromo-2-(difluoromethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)C(F)F
InChIInChI=1S/C7H6BrF2NOS/c8-4-1-2-5(11)6(3-4)13(12)7(9)10/h1-3,7H,11H2
InChIKeyXNGWQELNBJFMLR-UHFFFAOYSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13218913
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
4-Bromo-3-(trifluoromethylthio)aniline
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CID 61368631
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(difluoromethylsulfinyl)aniline (CID 81206996) is 4-bromo-2-(difluoromethylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(difluoromethylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(difluoromethylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)C(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethylsulfinyl)aniline?
The InChIKey is XNGWQELNBJFMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NOS/c8-4-1-2-5(11)6(3-4)13(12)7(9)10/h1-3,7H,11H2.
What are the key properties of 4-bromo-2-(difluoromethylsulfinyl)aniline?
4-bromo-2-(difluoromethylsulfinyl)aniline has a molecular weight of 270.10 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethylsulfinyl)aniline is sourced from PubChem (CID 81206996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).