3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C9H12F3N3O2 — CID 116808729

IUPAC3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCN(CC)c1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-3-15(4-2)8-13-7(17-14-8)5-6(16)9(10,11)12/h3-5H2,1-2H3
InChIKeyCKNGWHFAMFXBMT-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.59
Rot. Bonds5

About 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 116808729) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID116808729
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCN(CC)c1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-3-15(4-2)8-13-7(17-14-8)5-6(16)9(10,11)12/h3-5H2,1-2H3
InChIKeyCKNGWHFAMFXBMT-UHFFFAOYSA-N
XLogP1.59
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 116808729) is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is CCN(CC)c1noc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is CKNGWHFAMFXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-3-15(4-2)8-13-7(17-14-8)5-6(16)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 251.21 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 116808729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).