2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C6H2F3N3O2 — CID 131748337

IUPAC2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILES[N-]=[N+]=CC(=O)c1ncoc1C(F)(F)F
InChIInChI=1S/C6H2F3N3O2/c7-6(8,9)5-4(11-2-14-5)3(13)1-12-10/h1-2H
InChIKeyGJUVWFUOJOQDNM-UHFFFAOYSA-N
MW205.09 g/mol
LogP1.18
Rot. Bonds2

About 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 131748337) has the molecular formula C6H2F3N3O2 and a molecular weight of 205.09 g/mol. Its IUPAC name is 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID131748337
Molecular FormulaC6H2F3N3O2
Molecular Weight205.09 g/mol
Exact Mass205.01
IUPAC Name2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILES[N-]=[N+]=CC(=O)c1ncoc1C(F)(F)F
InChIInChI=1S/C6H2F3N3O2/c7-6(8,9)5-4(11-2-14-5)3(13)1-12-10/h1-2H
InChIKeyGJUVWFUOJOQDNM-UHFFFAOYSA-N
XLogP1.18
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(5-Methyloxazol-4-yl)ethanone
CID 58221331
2-Imino-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 130388810
1-[5-(Trifluoromethyl)-1,3-oxazol-4-yl]prop-2-en-1-one
CID 138508038
2-Diazo-1-(5-methyl-1,3-oxazol-4-yl)ethanone
CID 137167594

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 131748337) is 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is [N-]=[N+]=CC(=O)c1ncoc1C(F)(F)F.
What is the InChIKey of 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is GJUVWFUOJOQDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N3O2/c7-6(8,9)5-4(11-2-14-5)3(13)1-12-10/h1-2H.
What are the key properties of 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 205.09 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 131748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).