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

C6H4F3NO2 — CID 84656722

IUPAC4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C(F)(F)F)oc1C=O
InChIInChI=1S/C6H4F3NO2/c1-3-4(2-11)12-5(10-3)6(7,8)9/h2H,1H3
InChIKeyZJUBEWPOTIGMGV-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.81
Rot. Bonds1

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

4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde (PubChem CID 84656722) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde
PubChem CID84656722
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C(F)(F)F)oc1C=O
InChIInChI=1S/C6H4F3NO2/c1-3-4(2-11)12-5(10-3)6(7,8)9/h2H,1H3
InChIKeyZJUBEWPOTIGMGV-UHFFFAOYSA-N
XLogP1.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde (CID 84656722) is 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde is Cc1nc(C(F)(F)F)oc1C=O.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde?
The InChIKey is ZJUBEWPOTIGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c1-3-4(2-11)12-5(10-3)6(7,8)9/h2H,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde?
4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde has a molecular weight of 179.10 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 84656722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).