1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol

C9H12F3NO3 — CID 135297374

IUPAC1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESCC(C)(C)c1nc(C(O)(O)C(F)(F)F)co1
InChIInChI=1S/C9H12F3NO3/c1-7(2,3)6-13-5(4-16-6)8(14,15)9(10,11)12/h4,14-15H,1-3H3
InChIKeySORJCSZPNAXYSX-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.67
Rot. Bonds1

About 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol

1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 135297374) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID135297374
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESCC(C)(C)c1nc(C(O)(O)C(F)(F)F)co1
InChIInChI=1S/C9H12F3NO3/c1-7(2,3)6-13-5(4-16-6)8(14,15)9(10,11)12/h4,14-15H,1-3H3
InChIKeySORJCSZPNAXYSX-UHFFFAOYSA-N
XLogP1.67
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol (CID 135297374) is 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol is CC(C)(C)c1nc(C(O)(O)C(F)(F)F)co1.
What is the InChIKey of 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is SORJCSZPNAXYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-7(2,3)6-13-5(4-16-6)8(14,15)9(10,11)12/h4,14-15H,1-3H3.
What are the key properties of 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol?
1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 239.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-oxazol-4-yl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 135297374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).