4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde

C16H11F2NO2 — CID 12056636

IUPAC4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C16H11F2NO2/c17-12-2-1-3-13(18)15(12)16-19-14(9-21-16)11-6-4-10(8-20)5-7-11/h1-8,14H,9H2
InChIKeyGNGRPBPJYRGGAF-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.30
Rot. Bonds3

About 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde

4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde (PubChem CID 12056636) has the molecular formula C16H11F2NO2 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde
PubChem CID12056636
Molecular FormulaC16H11F2NO2
Molecular Weight287.26 g/mol
Exact Mass287.08
IUPAC Name4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C16H11F2NO2/c17-12-2-1-3-13(18)15(12)16-19-14(9-21-16)11-6-4-10(8-20)5-7-11/h1-8,14H,9H2
InChIKeyGNGRPBPJYRGGAF-UHFFFAOYSA-N
XLogP3.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.30
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-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde?
The IUPAC name of 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde (CID 12056636) is 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde is O=Cc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde?
The InChIKey is GNGRPBPJYRGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2/c17-12-2-1-3-13(18)15(12)16-19-14(9-21-16)11-6-4-10(8-20)5-7-11/h1-8,14H,9H2.
What are the key properties of 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde?
4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde has a molecular weight of 287.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]benzaldehyde is sourced from PubChem (CID 12056636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).