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

C11H9F2NO2 — CID 87356163

IUPAC2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
SMILESO=CCC1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C11H9F2NO2/c12-8-2-1-3-9(13)11(8)10-6-7(4-5-15)14-16-10/h1-3,5,10H,4,6H2
InChIKeyXENVUYKZGAHPNY-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.37
Rot. Bonds3

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

2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde (PubChem CID 87356163) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
PubChem CID87356163
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
SMILESO=CCC1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C11H9F2NO2/c12-8-2-1-3-9(13)11(8)10-6-7(4-5-15)14-16-10/h1-3,5,10H,4,6H2
InChIKeyXENVUYKZGAHPNY-UHFFFAOYSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.37
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 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde (CID 87356163) is 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde is O=CCC1=NOC(c2c(F)cccc2F)C1.
What is the InChIKey of 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The InChIKey is XENVUYKZGAHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-8-2-1-3-9(13)11(8)10-6-7(4-5-15)14-16-10/h1-3,5,10H,4,6H2.
What are the key properties of 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde has a molecular weight of 225.19 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde is sourced from PubChem (CID 87356163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).