3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde

C13H6F5NO2 — CID 86728329

IUPAC3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1cc(F)c(Oc2cncc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C13H6F5NO2/c14-10-1-7(6-20)2-11(15)12(10)21-9-3-8(4-19-5-9)13(16,17)18/h1-6H
InChIKeyBYPQKRUJXCNGBW-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.98
Rot. Bonds3

About 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde

3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde (PubChem CID 86728329) has the molecular formula C13H6F5NO2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde
PubChem CID86728329
Molecular FormulaC13H6F5NO2
Molecular Weight303.19 g/mol
Exact Mass303.03
IUPAC Name3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1cc(F)c(Oc2cncc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C13H6F5NO2/c14-10-1-7(6-20)2-11(15)12(10)21-9-3-8(4-19-5-9)13(16,17)18/h1-6H
InChIKeyBYPQKRUJXCNGBW-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde (CID 86728329) is 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde is O=Cc1cc(F)c(Oc2cncc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde?
The InChIKey is BYPQKRUJXCNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO2/c14-10-1-7(6-20)2-11(15)12(10)21-9-3-8(4-19-5-9)13(16,17)18/h1-6H.
What are the key properties of 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde?
3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde has a molecular weight of 303.19 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]benzaldehyde is sourced from PubChem (CID 86728329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).