1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate

C8H9F3N2O3S — CID 135155062

IUPAC1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1nccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-5(16-17(2,14)15)6-7(8(9,10)11)13-4-3-12-6/h3-5H,1-2H3
InChIKeyJITYLGFLWAMROV-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.53
Rot. Bonds3

About 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate

1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate (PubChem CID 135155062) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
PubChem CID135155062
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1nccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c1-5(16-17(2,14)15)6-7(8(9,10)11)13-4-3-12-6/h3-5H,1-2H3
InChIKeyJITYLGFLWAMROV-UHFFFAOYSA-N
XLogP1.53
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The IUPAC name of 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate (CID 135155062) is 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1nccnc1C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
The InChIKey is JITYLGFLWAMROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-5(16-17(2,14)15)6-7(8(9,10)11)13-4-3-12-6/h3-5H,1-2H3.
What are the key properties of 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate?
1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrazin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 135155062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).