5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline

C11H9BrFNOS — CID 107779517

IUPAC5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1occc1Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H9BrFNOS/c1-6-10(2-3-15-6)16-11-5-8(13)7(12)4-9(11)14/h2-5H,14H2,1H3
InChIKeySALAXGLDZFFXNG-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.22
Rot. Bonds2

About 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline

5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline (PubChem CID 107779517) has the molecular formula C11H9BrFNOS and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline
PubChem CID107779517
Molecular FormulaC11H9BrFNOS
Molecular Weight302.17 g/mol
Exact Mass300.96
IUPAC Name5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1occc1Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H9BrFNOS/c1-6-10(2-3-15-6)16-11-5-8(13)7(12)4-9(11)14/h2-5H,14H2,1H3
InChIKeySALAXGLDZFFXNG-UHFFFAOYSA-N
XLogP4.22
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.22
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 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline?
The IUPAC name of 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline (CID 107779517) is 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline is Cc1occc1Sc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline?
The InChIKey is SALAXGLDZFFXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNOS/c1-6-10(2-3-15-6)16-11-5-8(13)7(12)4-9(11)14/h2-5H,14H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline?
5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline has a molecular weight of 302.17 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(2-methylfuran-3-yl)sulfanylaniline is sourced from PubChem (CID 107779517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).