2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde

C12H9F3N2O2 — CID 117230074

IUPAC2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde
SMILESO=CCOc1cnn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-2-4-11(10)17-8-9(7-16-17)19-6-5-18/h1-5,7-8H,6H2
InChIKeyCWFCIILNWGQVLO-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.47
Rot. Bonds4

About 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde

2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde (PubChem CID 117230074) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde
PubChem CID117230074
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde
SMILESO=CCOc1cnn(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-2-4-11(10)17-8-9(7-16-17)19-6-5-18/h1-5,7-8H,6H2
InChIKeyCWFCIILNWGQVLO-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde (CID 117230074) is 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde is O=CCOc1cnn(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde?
The InChIKey is CWFCIILNWGQVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-2-4-11(10)17-8-9(7-16-17)19-6-5-18/h1-5,7-8H,6H2.
What are the key properties of 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde?
2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde has a molecular weight of 270.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyacetaldehyde is sourced from PubChem (CID 117230074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).