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

C12H9F3N2O2 — CID 55203157

IUPAC1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(Cc2ccc(F)cc2)no1)C(F)F
InChIInChI=1S/C12H9F3N2O2/c13-8-3-1-7(2-4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,12H,5-6H2
InChIKeyPOKPOUQNMTXPGS-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.18
Rot. Bonds5

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

1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 55203157) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID55203157
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(Cc2ccc(F)cc2)no1)C(F)F
InChIInChI=1S/C12H9F3N2O2/c13-8-3-1-7(2-4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,12H,5-6H2
InChIKeyPOKPOUQNMTXPGS-UHFFFAOYSA-N
XLogP2.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (CID 55203157) is 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(Cc2ccc(F)cc2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is POKPOUQNMTXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-8-3-1-7(2-4-8)5-10-16-11(19-17-10)6-9(18)12(14)15/h1-4,12H,5-6H2.
What are the key properties of 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 270.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 55203157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).