4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde

C13H9F3N2O3 — CID 150215382

IUPAC4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde
SMILESO=Cc1ccc(Oc2nccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-20-11-12(18-6-5-17-11)21-10-3-1-9(7-19)2-4-10/h1-7H,8H2
InChIKeyFSJGDBRPPIPXNI-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.02
Rot. Bonds5

About 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde

4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde (PubChem CID 150215382) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde
PubChem CID150215382
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde
SMILESO=Cc1ccc(Oc2nccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-20-11-12(18-6-5-17-11)21-10-3-1-9(7-19)2-4-10/h1-7H,8H2
InChIKeyFSJGDBRPPIPXNI-UHFFFAOYSA-N
XLogP3.02
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde (CID 150215382) is 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde is O=Cc1ccc(Oc2nccnc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde?
The InChIKey is FSJGDBRPPIPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-13(15,16)8-20-11-12(18-6-5-17-11)21-10-3-1-9(7-19)2-4-10/h1-7H,8H2.
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde?
4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde has a molecular weight of 298.22 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxybenzaldehyde is sourced from PubChem (CID 150215382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).