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

C9H14F3N3O2 — CID 103472650

IUPAC2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-3-8(2,13)7-14-6(15-17-7)4-16-5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyGKDWXPINVIQCDU-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.73
Rot. Bonds5

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

2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103472650) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103472650
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O2/c1-3-8(2,13)7-14-6(15-17-7)4-16-5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyGKDWXPINVIQCDU-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103472650) is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is GKDWXPINVIQCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-3-8(2,13)7-14-6(15-17-7)4-16-5-9(10,11)12/h3-5,13H2,1-2H3.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[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 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103472650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).