3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

C10H14F3N3O2 — CID 113291448

IUPAC3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(CCN(C)C)no1
InChIInChI=1S/C10H14F3N3O2/c1-6(8(17)10(11,12)13)9-14-7(15-18-9)4-5-16(2)3/h6H,4-5H2,1-3H3
InChIKeyHHLOPIXJBAKXJC-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.41
Rot. Bonds5

About 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 113291448) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
PubChem CID113291448
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(CCN(C)C)no1
InChIInChI=1S/C10H14F3N3O2/c1-6(8(17)10(11,12)13)9-14-7(15-18-9)4-5-16(2)3/h6H,4-5H2,1-3H3
InChIKeyHHLOPIXJBAKXJC-UHFFFAOYSA-N
XLogP1.41
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (CID 113291448) is 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is CC(C(=O)C(F)(F)F)c1nc(CCN(C)C)no1.
What is the InChIKey of 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is HHLOPIXJBAKXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-6(8(17)10(11,12)13)9-14-7(15-18-9)4-5-16(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 265.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 113291448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).