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

C13H8F2N2O3 — CID 63344525

IUPAC3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(-c2cc3ccccc3o2)no1)C(F)F
InChIInChI=1S/C13H8F2N2O3/c14-12(15)8(18)6-11-16-13(17-20-11)10-5-7-3-1-2-4-9(7)19-10/h1-5,12H,6H2
InChIKeyMQIXZCNMMGSCMO-UHFFFAOYSA-N
MW278.21 g/mol
LogP2.86
Rot. Bonds4

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

3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (PubChem CID 63344525) has the molecular formula C13H8F2N2O3 and a molecular weight of 278.21 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
PubChem CID63344525
Molecular FormulaC13H8F2N2O3
Molecular Weight278.21 g/mol
Exact Mass278.05
IUPAC Name3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
SMILESO=C(Cc1nc(-c2cc3ccccc3o2)no1)C(F)F
InChIInChI=1S/C13H8F2N2O3/c14-12(15)8(18)6-11-16-13(17-20-11)10-5-7-3-1-2-4-9(7)19-10/h1-5,12H,6H2
InChIKeyMQIXZCNMMGSCMO-UHFFFAOYSA-N
XLogP2.86
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one (CID 63344525) is 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is O=C(Cc1nc(-c2cc3ccccc3o2)no1)C(F)F.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
The InChIKey is MQIXZCNMMGSCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O3/c14-12(15)8(18)6-11-16-13(17-20-11)10-5-7-3-1-2-4-9(7)19-10/h1-5,12H,6H2.
What are the key properties of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one?
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one has a molecular weight of 278.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 63344525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).