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

C9H11BrFNO2S — CID 81206941

IUPAC4-bromo-2-(3-fluoropropylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCCF
InChIInChI=1S/C9H11BrFNO2S/c10-7-2-3-8(12)9(6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyMGPKHGLAPJOCHZ-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.16
Rot. Bonds4

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

4-bromo-2-(3-fluoropropylsulfonyl)aniline (PubChem CID 81206941) has the molecular formula C9H11BrFNO2S and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-fluoropropylsulfonyl)aniline
PubChem CID81206941
Molecular FormulaC9H11BrFNO2S
Molecular Weight296.16 g/mol
Exact Mass294.97
IUPAC Name4-bromo-2-(3-fluoropropylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCCF
InChIInChI=1S/C9H11BrFNO2S/c10-7-2-3-8(12)9(6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyMGPKHGLAPJOCHZ-UHFFFAOYSA-N
XLogP2.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoropropylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(3-fluoropropylsulfonyl)aniline (CID 81206941) is 4-bromo-2-(3-fluoropropylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(3-fluoropropylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(3-fluoropropylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)CCCF.
What is the InChIKey of 4-bromo-2-(3-fluoropropylsulfonyl)aniline?
The InChIKey is MGPKHGLAPJOCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO2S/c10-7-2-3-8(12)9(6-7)15(13,14)5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 4-bromo-2-(3-fluoropropylsulfonyl)aniline?
4-bromo-2-(3-fluoropropylsulfonyl)aniline has a molecular weight of 296.16 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoropropylsulfonyl)aniline is sourced from PubChem (CID 81206941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).