1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone

C13H11F3N2O3 — CID 103476745

IUPAC1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(COCC(F)(F)F)no1)c1ccccc1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)8-20-7-11-17-12(21-18-11)6-10(19)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyVLZVJNISTCMGRN-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.57
Rot. Bonds6

About 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone

1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 103476745) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID103476745
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(COCC(F)(F)F)no1)c1ccccc1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)8-20-7-11-17-12(21-18-11)6-10(19)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyVLZVJNISTCMGRN-UHFFFAOYSA-N
XLogP2.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 103476745) is 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone is O=C(Cc1nc(COCC(F)(F)F)no1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is VLZVJNISTCMGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)8-20-7-11-17-12(21-18-11)6-10(19)9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 300.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 103476745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).