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

C12H20F3N3O2 — CID 103472363

IUPAC3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCC(CCN)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-2-9(5-6-16)3-4-11-17-10(18-20-11)7-19-8-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyIOVXWWBKGBVLCB-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.46
Rot. Bonds9

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

3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 103472363) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID103472363
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCC(CCN)CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-2-9(5-6-16)3-4-11-17-10(18-20-11)7-19-8-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyIOVXWWBKGBVLCB-UHFFFAOYSA-N
XLogP2.46
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 103472363) is 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCC(CCN)CCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is IOVXWWBKGBVLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-2-9(5-6-16)3-4-11-17-10(18-20-11)7-19-8-12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 295.31 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 103472363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).