3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde

C5HBrF3NO2 — CID 83912809

IUPAC3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1c(Br)noc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO2/c6-4-2(1-11)3(12-10-4)5(7,8)9/h1H
InChIKeyDMSZEUXOILBUQR-UHFFFAOYSA-N
MW243.97 g/mol
LogP2.27
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde

3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 83912809) has the molecular formula C5HBrF3NO2 and a molecular weight of 243.97 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde
PubChem CID83912809
Molecular FormulaC5HBrF3NO2
Molecular Weight243.97 g/mol
Exact Mass242.91
IUPAC Name3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1c(Br)noc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO2/c6-4-2(1-11)3(12-10-4)5(7,8)9/h1H
InChIKeyDMSZEUXOILBUQR-UHFFFAOYSA-N
XLogP2.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 52.27
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 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde (CID 83912809) is 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde is O=Cc1c(Br)noc1C(F)(F)F.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is DMSZEUXOILBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrF3NO2/c6-4-2(1-11)3(12-10-4)5(7,8)9/h1H.
What are the key properties of 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde?
3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 243.97 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83912809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).