2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde

C12H6BrF3N2O2 — CID 133384821

IUPAC2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde
SMILESO=Cc1cc(Oc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H6BrF3N2O2/c13-9-2-1-8(5-7(9)6-19)20-11-17-4-3-10(18-11)12(14,15)16/h1-6H
InChIKeyPQGNBJUBQXLCSD-UHFFFAOYSA-N
MW347.09 g/mol
LogP3.86
Rot. Bonds3

About 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde

2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde (PubChem CID 133384821) has the molecular formula C12H6BrF3N2O2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde
PubChem CID133384821
Molecular FormulaC12H6BrF3N2O2
Molecular Weight347.09 g/mol
Exact Mass345.96
IUPAC Name2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde
SMILESO=Cc1cc(Oc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H6BrF3N2O2/c13-9-2-1-8(5-7(9)6-19)20-11-17-4-3-10(18-11)12(14,15)16/h1-6H
InChIKeyPQGNBJUBQXLCSD-UHFFFAOYSA-N
XLogP3.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 53.86
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-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde?
The IUPAC name of 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde (CID 133384821) is 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde?
The canonical SMILES for 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde is O=Cc1cc(Oc2nccc(C(F)(F)F)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde?
The InChIKey is PQGNBJUBQXLCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2/c13-9-2-1-8(5-7(9)6-19)20-11-17-4-3-10(18-11)12(14,15)16/h1-6H.
What are the key properties of 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde?
2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde has a molecular weight of 347.09 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde is sourced from PubChem (CID 133384821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).