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

C14H13F3N2O4 — CID 19542538

IUPACmethyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2cccc(COCC(F)(F)F)c2)o1
InChIInChI=1S/C14H13F3N2O4/c1-21-12(20)6-11-18-19-13(23-11)10-4-2-3-9(5-10)7-22-8-14(15,16)17/h2-5H,6-8H2,1H3
InChIKeyBUWQSRKXTBNRGK-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.53
Rot. Bonds6

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

methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 19542538) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID19542538
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Namemethyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2cccc(COCC(F)(F)F)c2)o1
InChIInChI=1S/C14H13F3N2O4/c1-21-12(20)6-11-18-19-13(23-11)10-4-2-3-9(5-10)7-22-8-14(15,16)17/h2-5H,6-8H2,1H3
InChIKeyBUWQSRKXTBNRGK-UHFFFAOYSA-N
XLogP2.53
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate (CID 19542538) is methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate is COC(=O)Cc1nnc(-c2cccc(COCC(F)(F)F)c2)o1.
What is the InChIKey of methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is BUWQSRKXTBNRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-21-12(20)6-11-18-19-13(23-11)10-4-2-3-9(5-10)7-22-8-14(15,16)17/h2-5H,6-8H2,1H3.
What are the key properties of methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 330.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 19542538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).