3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

C9H11F3N2O4 — CID 65351604

IUPAC3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(C2COCCO2)no1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)6(15)3-7-13-8(14-18-7)5-4-16-1-2-17-5/h5-6,15H,1-4H2
InChIKeyDQVYDRAXDXPHMM-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.62
Rot. Bonds3

About 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 65351604) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID65351604
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(C2COCCO2)no1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)6(15)3-7-13-8(14-18-7)5-4-16-1-2-17-5/h5-6,15H,1-4H2
InChIKeyDQVYDRAXDXPHMM-UHFFFAOYSA-N
XLogP0.62
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 65351604) is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is OC(Cc1nc(C2COCCO2)no1)C(F)(F)F.
What is the InChIKey of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DQVYDRAXDXPHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c10-9(11,12)6(15)3-7-13-8(14-18-7)5-4-16-1-2-17-5/h5-6,15H,1-4H2.
What are the key properties of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 268.19 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).