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

C9H12F3N3O3 — CID 103472516

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(COCC(F)(F)F)no2)CCOC1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)5-17-3-6-14-7(18-15-6)8(13)1-2-16-4-8/h1-5,13H2
InChIKeyXYRFYGOPLGJUQT-UHFFFAOYSA-N
MW267.21 g/mol
LogP0.72
Rot. Bonds4

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

3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 103472516) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID103472516
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1(c2nc(COCC(F)(F)F)no2)CCOC1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)5-17-3-6-14-7(18-15-6)8(13)1-2-16-4-8/h1-5,13H2
InChIKeyXYRFYGOPLGJUQT-UHFFFAOYSA-N
XLogP0.72
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 103472516) is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1(c2nc(COCC(F)(F)F)no2)CCOC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is XYRFYGOPLGJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c10-9(11,12)5-17-3-6-14-7(18-15-6)8(13)1-2-16-4-8/h1-5,13H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 267.21 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 103472516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).