3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C8H11F3N2O — CID 70839032

IUPAC3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC[C@H](C)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O/c1-3-5(2)7-12-6(14-13-7)4-8(9,10)11/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyHNIVYDPHQFKNLA-YFKPBYRVSA-N
MW208.18 g/mol
LogP2.69
Rot. Bonds3

About 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 70839032) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID70839032
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC[C@H](C)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O/c1-3-5(2)7-12-6(14-13-7)4-8(9,10)11/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyHNIVYDPHQFKNLA-YFKPBYRVSA-N
XLogP2.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 70839032) is 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CC[C@H](C)c1noc(CC(F)(F)F)n1.
What is the InChIKey of 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is HNIVYDPHQFKNLA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-3-5(2)7-12-6(14-13-7)4-8(9,10)11/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 208.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 70839032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).