1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C9H11F3N2O3 — CID 63742869

IUPAC1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOCCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-5(7(15)9(10,11)12)8-13-6(14-17-8)3-4-16-2/h5H,3-4H2,1-2H3
InChIKeySJGKGDBIXZPHHE-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.49
Rot. Bonds5

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

1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63742869) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63742869
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOCCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-5(7(15)9(10,11)12)8-13-6(14-17-8)3-4-16-2/h5H,3-4H2,1-2H3
InChIKeySJGKGDBIXZPHHE-UHFFFAOYSA-N
XLogP1.49
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63742869) is 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is COCCc1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is SJGKGDBIXZPHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5(7(15)9(10,11)12)8-13-6(14-17-8)3-4-16-2/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 252.19 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63742869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).