2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine

C7H6ClF3N2O — CID 102604859

IUPAC2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine
SMILESFC(F)(F)COc1cnc(CCl)cn1
InChIInChI=1S/C7H6ClF3N2O/c8-1-5-2-13-6(3-12-5)14-4-7(9,10)11/h2-3H,1,4H2
InChIKeyTVXUSCISQUZBEU-UHFFFAOYSA-N
MW226.58 g/mol
LogP2.16
Rot. Bonds3

About 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine

2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine (PubChem CID 102604859) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine
PubChem CID102604859
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine
SMILESFC(F)(F)COc1cnc(CCl)cn1
InChIInChI=1S/C7H6ClF3N2O/c8-1-5-2-13-6(3-12-5)14-4-7(9,10)11/h2-3H,1,4H2
InChIKeyTVXUSCISQUZBEU-UHFFFAOYSA-N
XLogP2.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 52.16
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-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine?
The IUPAC name of 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine (CID 102604859) is 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine.
What is the SMILES notation for 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine?
The canonical SMILES for 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine is FC(F)(F)COc1cnc(CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine?
The InChIKey is TVXUSCISQUZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c8-1-5-2-13-6(3-12-5)14-4-7(9,10)11/h2-3H,1,4H2.
What are the key properties of 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine?
2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine has a molecular weight of 226.58 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pyrazine is sourced from PubChem (CID 102604859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).