3-bromo-4-(2-fluoroethylsulfinyl)aniline

C8H9BrFNOS — CID 82834833

IUPAC3-bromo-4-(2-fluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCF)c(Br)c1
InChIInChI=1S/C8H9BrFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyDWFGLSSLPSEDKP-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.11
Rot. Bonds3

About 3-bromo-4-(2-fluoroethylsulfinyl)aniline

3-bromo-4-(2-fluoroethylsulfinyl)aniline (PubChem CID 82834833) has the molecular formula C8H9BrFNOS and a molecular weight of 266.13 g/mol. Its IUPAC name is 3-bromo-4-(2-fluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-fluoroethylsulfinyl)aniline
PubChem CID82834833
Molecular FormulaC8H9BrFNOS
Molecular Weight266.13 g/mol
Exact Mass264.96
IUPAC Name3-bromo-4-(2-fluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCF)c(Br)c1
InChIInChI=1S/C8H9BrFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2
InChIKeyDWFGLSSLPSEDKP-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 3-bromo-4-(2-fluoroethylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(2-fluoroethylsulfinyl)aniline (CID 82834833) is 3-bromo-4-(2-fluoroethylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-fluoroethylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(2-fluoroethylsulfinyl)aniline is Nc1ccc(S(=O)CCF)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-fluoroethylsulfinyl)aniline?
The InChIKey is DWFGLSSLPSEDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNOS/c9-7-5-6(11)1-2-8(7)13(12)4-3-10/h1-2,5H,3-4,11H2.
What are the key properties of 3-bromo-4-(2-fluoroethylsulfinyl)aniline?
3-bromo-4-(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 3-bromo-4-(2-fluoroethylsulfinyl)aniline is sourced from PubChem (CID 82834833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).