2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate

C8H9F3N2O3S — CID 135155064

IUPAC2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-17(14,15)16-5-2-6-7(8(9,10)11)13-4-3-12-6/h3-4H,2,5H2,1H3
InChIKeyMZIRVDYVLDUCHJ-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.01
Rot. Bonds4

About 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate

2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate (PubChem CID 135155064) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
PubChem CID135155064
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1nccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-17(14,15)16-5-2-6-7(8(9,10)11)13-4-3-12-6/h3-4H,2,5H2,1H3
InChIKeyMZIRVDYVLDUCHJ-UHFFFAOYSA-N
XLogP1.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate (CID 135155064) is 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1nccnc1C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The InChIKey is MZIRVDYVLDUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-17(14,15)16-5-2-6-7(8(9,10)11)13-4-3-12-6/h3-4H,2,5H2,1H3.
What are the key properties of 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 135155064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).