ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate

C13H11F3N2O3 — CID 1472633

IUPACethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N2O3/c1-2-20-11(19)7-10-17-12(18-21-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyJLWHFTHQWZKWDC-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.86
Rot. Bonds4

About ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 1472633) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate
PubChem CID1472633
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N2O3/c1-2-20-11(19)7-10-17-12(18-21-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyJLWHFTHQWZKWDC-UHFFFAOYSA-N
XLogP2.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate (CID 1472633) is ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is JLWHFTHQWZKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-11(19)7-10-17-12(18-21-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 300.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 1472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).