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

C13H12F3NO2 — CID 162587067

IUPAC5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde
SMILESCc1cc(C)cc(C2(C(F)(F)F)CC(C=O)=NO2)c1
InChIInChI=1S/C13H12F3NO2/c1-8-3-9(2)5-10(4-8)12(13(14,15)16)6-11(7-18)17-19-12/h3-5,7H,6H2,1-2H3
InChIKeyJXKJLULLLPCYES-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.04
Rot. Bonds2

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

5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde (PubChem CID 162587067) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde
PubChem CID162587067
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde
SMILESCc1cc(C)cc(C2(C(F)(F)F)CC(C=O)=NO2)c1
InChIInChI=1S/C13H12F3NO2/c1-8-3-9(2)5-10(4-8)12(13(14,15)16)6-11(7-18)17-19-12/h3-5,7H,6H2,1-2H3
InChIKeyJXKJLULLLPCYES-UHFFFAOYSA-N
XLogP3.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.04
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 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde (CID 162587067) is 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde is Cc1cc(C)cc(C2(C(F)(F)F)CC(C=O)=NO2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde?
The InChIKey is JXKJLULLLPCYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-8-3-9(2)5-10(4-8)12(13(14,15)16)6-11(7-18)17-19-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde?
5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde has a molecular weight of 271.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 162587067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).