3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

C13H9F4N5O4 — CID 138737779

IUPAC3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESNCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H9F4N5O4/c14-8-2-1-6(5-7(8)13(15,16)17)22-10(20-25-12(22)23)9-11(21-26-19-9)24-4-3-18/h1-2,5H,3-4,18H2
InChIKeyYRHNFCUMCYJZAU-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.37
Rot. Bonds5

About 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (PubChem CID 138737779) has the molecular formula C13H9F4N5O4 and a molecular weight of 375.24 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
PubChem CID138737779
Molecular FormulaC13H9F4N5O4
Molecular Weight375.24 g/mol
Exact Mass375.06
IUPAC Name3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILESNCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H9F4N5O4/c14-8-2-1-6(5-7(8)13(15,16)17)22-10(20-25-12(22)23)9-11(21-26-19-9)24-4-3-18/h1-2,5H,3-4,18H2
InChIKeyYRHNFCUMCYJZAU-UHFFFAOYSA-N
XLogP1.37
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (CID 138737779) is 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The InChIKey is YRHNFCUMCYJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5O4/c14-8-2-1-6(5-7(8)13(15,16)17)22-10(20-25-12(22)23)9-11(21-26-19-9)24-4-3-18/h1-2,5H,3-4,18H2.
What are the key properties of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one has a molecular weight of 375.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 138737779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).