5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole

C9H12F3NO2 — CID 59709219

IUPAC5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole
SMILESCC(C)(C)c1cc(OCC(F)(F)F)no1
InChIInChI=1S/C9H12F3NO2/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3
InChIKeySCBCQHSBNMYBRX-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.91
Rot. Bonds2

About 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole

5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole (PubChem CID 59709219) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole
PubChem CID59709219
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole
SMILESCC(C)(C)c1cc(OCC(F)(F)F)no1
InChIInChI=1S/C9H12F3NO2/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3
InChIKeySCBCQHSBNMYBRX-UHFFFAOYSA-N
XLogP2.91
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole?
The IUPAC name of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole (CID 59709219) is 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole.
What is the SMILES notation for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole?
The canonical SMILES for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole is CC(C)(C)c1cc(OCC(F)(F)F)no1.
What is the InChIKey of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole?
The InChIKey is SCBCQHSBNMYBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-8(2,3)6-4-7(13-15-6)14-5-9(10,11)12/h4H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole?
5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole has a molecular weight of 223.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2,2-trifluoroethoxy)-1,2-oxazole is sourced from PubChem (CID 59709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).