5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride

C5HClF3NO2 — CID 19439775

IUPAC5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnoc1C(F)(F)F
InChIInChI=1S/C5HClF3NO2/c6-4(11)2-1-10-12-3(2)5(7,8)9/h1H
InChIKeyJKKHPBPDSLVAHU-UHFFFAOYSA-N
MW199.51 g/mol
LogP2.07
Rot. Bonds1

About 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride

5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 19439775) has the molecular formula C5HClF3NO2 and a molecular weight of 199.51 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID19439775
Molecular FormulaC5HClF3NO2
Molecular Weight199.51 g/mol
Exact Mass198.96
IUPAC Name5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnoc1C(F)(F)F
InChIInChI=1S/C5HClF3NO2/c6-4(11)2-1-10-12-3(2)5(7,8)9/h1H
InChIKeyJKKHPBPDSLVAHU-UHFFFAOYSA-N
XLogP2.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride (CID 19439775) is 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride is O=C(Cl)c1cnoc1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is JKKHPBPDSLVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClF3NO2/c6-4(11)2-1-10-12-3(2)5(7,8)9/h1H.
What are the key properties of 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride?
5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 199.51 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 19439775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).