2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine

C7H6BrF3N2S — CID 64758126

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine
SMILESFC(F)(F)C(Br)CSc1cnccn1
InChIInChI=1S/C7H6BrF3N2S/c8-5(7(9,10)11)4-14-6-3-12-1-2-13-6/h1-3,5H,4H2
InChIKeyDRHCQTDWAVPJDL-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.89
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine

2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine (PubChem CID 64758126) has the molecular formula C7H6BrF3N2S and a molecular weight of 287.10 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine
PubChem CID64758126
Molecular FormulaC7H6BrF3N2S
Molecular Weight287.10 g/mol
Exact Mass285.94
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine
SMILESFC(F)(F)C(Br)CSc1cnccn1
InChIInChI=1S/C7H6BrF3N2S/c8-5(7(9,10)11)4-14-6-3-12-1-2-13-6/h1-3,5H,4H2
InChIKeyDRHCQTDWAVPJDL-UHFFFAOYSA-N
XLogP2.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine (CID 64758126) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine is FC(F)(F)C(Br)CSc1cnccn1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine?
The InChIKey is DRHCQTDWAVPJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2S/c8-5(7(9,10)11)4-14-6-3-12-1-2-13-6/h1-3,5H,4H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine has a molecular weight of 287.10 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanylpyrazine is sourced from PubChem (CID 64758126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).