5-bromo-2-(2-fluoroethylsulfinyl)aniline

C8H9BrFNOS — CID 81185197

IUPAC5-bromo-2-(2-fluoroethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CCF
InChIInChI=1S/C8H9BrFNOS/c9-6-1-2-8(7(11)5-6)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyBVCINGANXPNMIM-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.11
Rot. Bonds3

About 5-bromo-2-(2-fluoroethylsulfinyl)aniline

5-bromo-2-(2-fluoroethylsulfinyl)aniline (PubChem CID 81185197) has the molecular formula C8H9BrFNOS and a molecular weight of 266.13 g/mol. Its IUPAC name is 5-bromo-2-(2-fluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2-fluoroethylsulfinyl)aniline
PubChem CID81185197
Molecular FormulaC8H9BrFNOS
Molecular Weight266.13 g/mol
Exact Mass264.96
IUPAC Name5-bromo-2-(2-fluoroethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CCF
InChIInChI=1S/C8H9BrFNOS/c9-6-1-2-8(7(11)5-6)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyBVCINGANXPNMIM-UHFFFAOYSA-N
XLogP2.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.11
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 5-bromo-2-(2-fluoroethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(2-fluoroethylsulfinyl)aniline (CID 81185197) is 5-bromo-2-(2-fluoroethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(2-fluoroethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(2-fluoroethylsulfinyl)aniline is Nc1cc(Br)ccc1S(=O)CCF.
What is the InChIKey of 5-bromo-2-(2-fluoroethylsulfinyl)aniline?
The InChIKey is BVCINGANXPNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNOS/c9-6-1-2-8(7(11)5-6)13(12)4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 5-bromo-2-(2-fluoroethylsulfinyl)aniline?
5-bromo-2-(2-fluoroethylsulfinyl)aniline has a molecular weight of 266.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-fluoroethylsulfinyl)aniline is sourced from PubChem (CID 81185197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).