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

C10H14F3N3O2 — CID 116808736

IUPAC3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCCN(CC)c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-4-16(5-2)9-14-8(18-15-9)6(3)7(17)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyHASLSPKGJSGKFU-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.15
Rot. Bonds5

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

3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 116808736) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
PubChem CID116808736
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCCN(CC)c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-4-16(5-2)9-14-8(18-15-9)6(3)7(17)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyHASLSPKGJSGKFU-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-trifluorobutan-2-one?
The IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (CID 116808736) is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is CCN(CC)c1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is HASLSPKGJSGKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-4-16(5-2)9-14-8(18-15-9)6(3)7(17)10(11,12)13/h6H,4-5H2,1-3H3.
What are the key properties of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 265.23 g/mol, XLogP of 2.15, 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-trifluorobutan-2-one is sourced from PubChem (CID 116808736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).