4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C9H13F3N2O3 — CID 103476784

IUPAC4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-6(15)2-3-8-13-7(14-17-8)4-16-5-9(10,11)12/h6,15H,2-5H2,1H3
InChIKeyLGQGGOVCUQCKFD-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.46
Rot. Bonds6

About 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 103476784) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID103476784
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-6(15)2-3-8-13-7(14-17-8)4-16-5-9(10,11)12/h6,15H,2-5H2,1H3
InChIKeyLGQGGOVCUQCKFD-UHFFFAOYSA-N
XLogP1.46
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 103476784) is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(O)CCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is LGQGGOVCUQCKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-6(15)2-3-8-13-7(14-17-8)4-16-5-9(10,11)12/h6,15H,2-5H2,1H3.
What are the key properties of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 254.21 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 103476784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).