3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C8H12F3NO2 — CID 534772

IUPAC3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCC(C)(C)C1=NOC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-6(2,3)5-4-7(13,14-12-5)8(9,10)11/h13H,4H2,1-3H3
InChIKeyVOMBRBSMTPDXFK-UHFFFAOYSA-N
MW211.18 g/mol
LogP2.06
Rot. Bonds

About 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 534772) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID534772
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCC(C)(C)C1=NOC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-6(2,3)5-4-7(13,14-12-5)8(9,10)11/h13H,4H2,1-3H3
InChIKeyVOMBRBSMTPDXFK-UHFFFAOYSA-N
XLogP2.06
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 534772) is 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is CC(C)(C)C1=NOC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is VOMBRBSMTPDXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(2,3)5-4-7(13,14-12-5)8(9,10)11/h13H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 211.18 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 534772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).