4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde

C11H6F2N2O — CID 89485663

IUPAC4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde
SMILESO=Cc1cc(F)c(F)cc1-c1ccncn1
InChIInChI=1S/C11H6F2N2O/c12-9-3-7(5-16)8(4-10(9)13)11-1-2-14-6-15-11/h1-6H
InChIKeyZWZKIKSLUBPDOK-UHFFFAOYSA-N
MW220.18 g/mol
LogP2.23
Rot. Bonds2

About 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde

4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde (PubChem CID 89485663) has the molecular formula C11H6F2N2O and a molecular weight of 220.18 g/mol. Its IUPAC name is 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde.

Molecular Properties

Compound Name4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde
PubChem CID89485663
Molecular FormulaC11H6F2N2O
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde
SMILESO=Cc1cc(F)c(F)cc1-c1ccncn1
InChIInChI=1S/C11H6F2N2O/c12-9-3-7(5-16)8(4-10(9)13)11-1-2-14-6-15-11/h1-6H
InChIKeyZWZKIKSLUBPDOK-UHFFFAOYSA-N
XLogP2.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.23
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 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde?
The IUPAC name of 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde (CID 89485663) is 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde.
What is the SMILES notation for 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde?
The canonical SMILES for 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde is O=Cc1cc(F)c(F)cc1-c1ccncn1.
What is the InChIKey of 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde?
The InChIKey is ZWZKIKSLUBPDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O/c12-9-3-7(5-16)8(4-10(9)13)11-1-2-14-6-15-11/h1-6H.
What are the key properties of 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde?
4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde has a molecular weight of 220.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-pyrimidin-4-ylbenzaldehyde is sourced from PubChem (CID 89485663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).