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

C9H11BrFNOS — CID 81207326

IUPAC4-bromo-2-(3-fluoropropylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCF
InChIInChI=1S/C9H11BrFNOS/c10-7-2-3-8(12)9(6-7)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyMWJKKQAFIGOKSM-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.50
Rot. Bonds4

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

4-bromo-2-(3-fluoropropylsulfinyl)aniline (PubChem CID 81207326) has the molecular formula C9H11BrFNOS and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoropropylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-fluoropropylsulfinyl)aniline
PubChem CID81207326
Molecular FormulaC9H11BrFNOS
Molecular Weight280.16 g/mol
Exact Mass278.97
IUPAC Name4-bromo-2-(3-fluoropropylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCF
InChIInChI=1S/C9H11BrFNOS/c10-7-2-3-8(12)9(6-7)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyMWJKKQAFIGOKSM-UHFFFAOYSA-N
XLogP2.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.50
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-bromo-2-(3-fluoropropylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(3-fluoropropylsulfinyl)aniline (CID 81207326) is 4-bromo-2-(3-fluoropropylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(3-fluoropropylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(3-fluoropropylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CCCF.
What is the InChIKey of 4-bromo-2-(3-fluoropropylsulfinyl)aniline?
The InChIKey is MWJKKQAFIGOKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNOS/c10-7-2-3-8(12)9(6-7)14(13)5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 4-bromo-2-(3-fluoropropylsulfinyl)aniline?
4-bromo-2-(3-fluoropropylsulfinyl)aniline has a molecular weight of 280.16 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoropropylsulfinyl)aniline is sourced from PubChem (CID 81207326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).