5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride

C5H2ClF3NO3- — CID 86741204

IUPAC5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride
SMILESO=C(O)c1cnoc1C(F)(F)F.[Cl-]
InChIInChI=1S/C5H2F3NO3.ClH/c6-5(7,8)3-2(4(10)11)1-9-12-3;/h1H,(H,10,11);1H/p-1
InChIKeyXHABNEUFGSCVQP-UHFFFAOYSA-M
MW216.52 g/mol
LogP-1.60
Rot. Bonds1

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

5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride (PubChem CID 86741204) has the molecular formula C5H2ClF3NO3- and a molecular weight of 216.52 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride
PubChem CID86741204
Molecular FormulaC5H2ClF3NO3-
Molecular Weight216.52 g/mol
Exact Mass215.97
IUPAC Name5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride
SMILESO=C(O)c1cnoc1C(F)(F)F.[Cl-]
InChIInChI=1S/C5H2F3NO3.ClH/c6-5(7,8)3-2(4(10)11)1-9-12-3;/h1H,(H,10,11);1H/p-1
InChIKeyXHABNEUFGSCVQP-UHFFFAOYSA-M
XLogP-1.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.52
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride?
The IUPAC name of 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride (CID 86741204) is 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride.
What is the SMILES notation for 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride?
The canonical SMILES for 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride is O=C(O)c1cnoc1C(F)(F)F.[Cl-].
What is the InChIKey of 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride?
The InChIKey is XHABNEUFGSCVQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H2F3NO3.ClH/c6-5(7,8)3-2(4(10)11)1-9-12-3;/h1H,(H,10,11);1H/p-1.
What are the key properties of 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride?
5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride has a molecular weight of 216.52 g/mol, XLogP of -1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid chloride is sourced from PubChem (CID 86741204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).