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

C9H13F2N3O2 — CID 116808727

IUPAC3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESCCN(CC)c1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c1-3-14(4-2)9-12-7(16-13-9)5-6(15)8(10)11/h8H,3-5H2,1-2H3
InChIKeyDPWQPVFZCLPOCC-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.29
Rot. Bonds6

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

3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (PubChem CID 116808727) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
PubChem CID116808727
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESCCN(CC)c1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c1-3-14(4-2)9-12-7(16-13-9)5-6(15)8(10)11/h8H,3-5H2,1-2H3
InChIKeyDPWQPVFZCLPOCC-UHFFFAOYSA-N
XLogP1.29
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.29
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-difluoropropan-2-one?
The IUPAC name of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (CID 116808727) is 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is CCN(CC)c1noc(CC(=O)C(F)F)n1.
What is the InChIKey of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The InChIKey is DPWQPVFZCLPOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-3-14(4-2)9-12-7(16-13-9)5-6(15)8(10)11/h8H,3-5H2,1-2H3.
What are the key properties of 3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one has a molecular weight of 233.22 g/mol, XLogP of 1.29, 6 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-difluoropropan-2-one is sourced from PubChem (CID 116808727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).