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

C12H17F3N2O3 — CID 80681655

IUPAC1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(c1nc(C2(C)CCCCO2)no1)C(O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-7(8(18)12(13,14)15)9-16-10(17-20-9)11(2)5-3-4-6-19-11/h7-8,18H,3-6H2,1-2H3
InChIKeyLMTGSCNJPYWXKT-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.51
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 80681655) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID80681655
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(c1nc(C2(C)CCCCO2)no1)C(O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-7(8(18)12(13,14)15)9-16-10(17-20-9)11(2)5-3-4-6-19-11/h7-8,18H,3-6H2,1-2H3
InChIKeyLMTGSCNJPYWXKT-UHFFFAOYSA-N
XLogP2.51
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 80681655) is 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(c1nc(C2(C)CCCCO2)no1)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is LMTGSCNJPYWXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7(8(18)12(13,14)15)9-16-10(17-20-9)11(2)5-3-4-6-19-11/h7-8,18H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 294.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 80681655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).