4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine

C6H4F3N5O2 — CID 62808221

IUPAC4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H4F3N5O2/c7-6(8,9)1-2-11-5(15-12-2)3-4(10)14-16-13-3/h1H2,(H2,10,14)
InChIKeyXEKBXGGWNFCVGX-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.81
Rot. Bonds2

About 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine

4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 62808221) has the molecular formula C6H4F3N5O2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
PubChem CID62808221
Molecular FormulaC6H4F3N5O2
Molecular Weight235.12 g/mol
Exact Mass235.03
IUPAC Name4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H4F3N5O2/c7-6(8,9)1-2-11-5(15-12-2)3-4(10)14-16-13-3/h1H2,(H2,10,14)
InChIKeyXEKBXGGWNFCVGX-UHFFFAOYSA-N
XLogP0.81
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine (CID 62808221) is 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine is Nc1nonc1-c1nc(CC(F)(F)F)no1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is XEKBXGGWNFCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N5O2/c7-6(8,9)1-2-11-5(15-12-2)3-4(10)14-16-13-3/h1H2,(H2,10,14).
What are the key properties of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine?
4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 235.12 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 62808221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).