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

C8H10F3N3O2 — CID 116799780

IUPAC3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N(C)C)no1
InChIInChI=1S/C8H10F3N3O2/c1-4(5(15)8(9,10)11)6-12-7(13-16-6)14(2)3/h4H,1-3H3
InChIKeyRBIIUUQWEXLSOL-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.37
Rot. Bonds3

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

3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 116799780) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
PubChem CID116799780
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N(C)C)no1
InChIInChI=1S/C8H10F3N3O2/c1-4(5(15)8(9,10)11)6-12-7(13-16-6)14(2)3/h4H,1-3H3
InChIKeyRBIIUUQWEXLSOL-UHFFFAOYSA-N
XLogP1.37
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (CID 116799780) is 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is CC(C(=O)C(F)(F)F)c1nc(N(C)C)no1.
What is the InChIKey of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is RBIIUUQWEXLSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-4(5(15)8(9,10)11)6-12-7(13-16-6)14(2)3/h4H,1-3H3.
What are the key properties of 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 237.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 116799780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).