4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde

C15H9BrF3NO3 — CID 142410787

IUPAC4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(C(=O)CBr)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-7-12(22)11-5-6-13(20-14(11)15(17,18)19)23-10-3-1-9(8-21)2-4-10/h1-6,8H,7H2
InChIKeyZBNCNOHZYJSFNK-UHFFFAOYSA-N
MW388.14 g/mol
LogP4.28
Rot. Bonds5

About 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde

4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde (PubChem CID 142410787) has the molecular formula C15H9BrF3NO3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
PubChem CID142410787
Molecular FormulaC15H9BrF3NO3
Molecular Weight388.14 g/mol
Exact Mass386.97
IUPAC Name4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(C(=O)CBr)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-7-12(22)11-5-6-13(20-14(11)15(17,18)19)23-10-3-1-9(8-21)2-4-10/h1-6,8H,7H2
InChIKeyZBNCNOHZYJSFNK-UHFFFAOYSA-N
XLogP4.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The IUPAC name of 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde (CID 142410787) is 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The canonical SMILES for 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde is O=Cc1ccc(Oc2ccc(C(=O)CBr)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
The InChIKey is ZBNCNOHZYJSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO3/c16-7-12(22)11-5-6-13(20-14(11)15(17,18)19)23-10-3-1-9(8-21)2-4-10/h1-6,8H,7H2.
What are the key properties of 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde?
4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde has a molecular weight of 388.14 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-bromoacetyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde is sourced from PubChem (CID 142410787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).