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

C9H14F3N3O2 — CID 103472750

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-5(6(2)13)8-14-7(15-17-8)3-16-4-9(10,11)12/h5-6H,3-4,13H2,1-2H3
InChIKeyIBOGVDZVGGBIGN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.60
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103472750) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103472750
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-5(6(2)13)8-14-7(15-17-8)3-16-4-9(10,11)12/h5-6H,3-4,13H2,1-2H3
InChIKeyIBOGVDZVGGBIGN-UHFFFAOYSA-N
XLogP1.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]butan-2-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103472750) is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)C(C)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is IBOGVDZVGGBIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-5(6(2)13)8-14-7(15-17-8)3-16-4-9(10,11)12/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 253.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103472750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).