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

C11H8BrF2NO2 — CID 87142912

IUPAC2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
SMILESO=CC(Br)C1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C11H8BrF2NO2/c12-6(5-16)9-4-10(17-15-9)11-7(13)2-1-3-8(11)14/h1-3,5-6,10H,4H2
InChIKeyCRJWUVBIDGECLM-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.74
Rot. Bonds3

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

2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde (PubChem CID 87142912) has the molecular formula C11H8BrF2NO2 and a molecular weight of 304.09 g/mol. Its IUPAC name is 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
PubChem CID87142912
Molecular FormulaC11H8BrF2NO2
Molecular Weight304.09 g/mol
Exact Mass302.97
IUPAC Name2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde
SMILESO=CC(Br)C1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C11H8BrF2NO2/c12-6(5-16)9-4-10(17-15-9)11-7(13)2-1-3-8(11)14/h1-3,5-6,10H,4H2
InChIKeyCRJWUVBIDGECLM-UHFFFAOYSA-N
XLogP2.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The IUPAC name of 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde (CID 87142912) is 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde is O=CC(Br)C1=NOC(c2c(F)cccc2F)C1.
What is the InChIKey of 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
The InChIKey is CRJWUVBIDGECLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c12-6(5-16)9-4-10(17-15-9)11-7(13)2-1-3-8(11)14/h1-3,5-6,10H,4H2.
What are the key properties of 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde?
2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde has a molecular weight of 304.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]acetaldehyde is sourced from PubChem (CID 87142912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).