1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

C12H10F2N2O2 — CID 55201999

IUPAC1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C12H10F2N2O2/c1-7(17)2-12-15-11(16-18-12)5-8-3-9(13)6-10(14)4-8/h3-4,6H,2,5H2,1H3
InChIKeyBLWZBAWQZZFKJN-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.07
Rot. Bonds4

About 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 55201999) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID55201999
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C12H10F2N2O2/c1-7(17)2-12-15-11(16-18-12)5-8-3-9(13)6-10(14)4-8/h3-4,6H,2,5H2,1H3
InChIKeyBLWZBAWQZZFKJN-UHFFFAOYSA-N
XLogP2.07
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (CID 55201999) is 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is CC(=O)Cc1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is BLWZBAWQZZFKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-7(17)2-12-15-11(16-18-12)5-8-3-9(13)6-10(14)4-8/h3-4,6H,2,5H2,1H3.
What are the key properties of 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 252.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 55201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).