5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline

C10H7BrFN3S — CID 66110599

IUPAC5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline
SMILESNc1cc(Br)c(F)cc1Sc1cnccn1
InChIInChI=1S/C10H7BrFN3S/c11-6-3-8(13)9(4-7(6)12)16-10-5-14-1-2-15-10/h1-5H,13H2
InChIKeyBRPIBAHYRBQLRH-UHFFFAOYSA-N
MW300.16 g/mol
LogP3.11
Rot. Bonds2

About 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline

5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline (PubChem CID 66110599) has the molecular formula C10H7BrFN3S and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline
PubChem CID66110599
Molecular FormulaC10H7BrFN3S
Molecular Weight300.16 g/mol
Exact Mass298.95
IUPAC Name5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline
SMILESNc1cc(Br)c(F)cc1Sc1cnccn1
InChIInChI=1S/C10H7BrFN3S/c11-6-3-8(13)9(4-7(6)12)16-10-5-14-1-2-15-10/h1-5H,13H2
InChIKeyBRPIBAHYRBQLRH-UHFFFAOYSA-N
XLogP3.11
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrazin-2-ylsulfanylaniline?
The IUPAC name of 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline (CID 66110599) is 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline is Nc1cc(Br)c(F)cc1Sc1cnccn1.
What is the InChIKey of 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline?
The InChIKey is BRPIBAHYRBQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3S/c11-6-3-8(13)9(4-7(6)12)16-10-5-14-1-2-15-10/h1-5H,13H2.
What are the key properties of 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline?
5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline has a molecular weight of 300.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline is sourced from PubChem (CID 66110599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).