3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol

C9H13F3N2O2 — CID 63345173

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1noc(CC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O2/c1-8(2,3)7-13-6(16-14-7)4-5(15)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyFRAJHLCGGOVVDF-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.83
Rot. Bonds2

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 63345173) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID63345173
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1noc(CC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O2/c1-8(2,3)7-13-6(16-14-7)4-5(15)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyFRAJHLCGGOVVDF-UHFFFAOYSA-N
XLogP1.83
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol (CID 63345173) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol is CC(C)(C)c1noc(CC(O)C(F)(F)F)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is FRAJHLCGGOVVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-8(2,3)7-13-6(16-14-7)4-5(15)9(10,11)12/h5,15H,4H2,1-3H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 238.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).