4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline

C6H5BrF5NS — CID 86701290

IUPAC4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1ccc(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H5BrF5NS/c7-5-2-1-4(13)3-6(5)14(8,9,10,11)12/h1-3H,13H2
InChIKeyGBEPEEZQPDTLRF-UHFFFAOYSA-N
MW298.07 g/mol
LogP4.69
Rot. Bonds1

About 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline

4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 86701290) has the molecular formula C6H5BrF5NS and a molecular weight of 298.07 g/mol. Its IUPAC name is 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID86701290
Molecular FormulaC6H5BrF5NS
Molecular Weight298.07 g/mol
Exact Mass296.92
IUPAC Name4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1ccc(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H5BrF5NS/c7-5-2-1-4(13)3-6(5)14(8,9,10,11)12/h1-3H,13H2
InChIKeyGBEPEEZQPDTLRF-UHFFFAOYSA-N
XLogP4.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.07
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-3-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline (CID 86701290) is 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline is Nc1ccc(Br)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is GBEPEEZQPDTLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF5NS/c7-5-2-1-4(13)3-6(5)14(8,9,10,11)12/h1-3H,13H2.
What are the key properties of 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline?
4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 298.07 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 86701290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).