1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one

C12H11F2NO2 — CID 58078898

IUPAC1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one
SMILESCCC(=O)C1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C12H11F2NO2/c1-2-10(16)9-6-11(17-15-9)12-7(13)4-3-5-8(12)14/h3-5,11H,2,6H2,1H3
InChIKeyNJSNHLCAXRMNOU-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.76
Rot. Bonds3

About 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one

1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one (PubChem CID 58078898) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one
PubChem CID58078898
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one
SMILESCCC(=O)C1=NOC(c2c(F)cccc2F)C1
InChIInChI=1S/C12H11F2NO2/c1-2-10(16)9-6-11(17-15-9)12-7(13)4-3-5-8(12)14/h3-5,11H,2,6H2,1H3
InChIKeyNJSNHLCAXRMNOU-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one?
The IUPAC name of 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one (CID 58078898) is 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one is CCC(=O)C1=NOC(c2c(F)cccc2F)C1.
What is the InChIKey of 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one?
The InChIKey is NJSNHLCAXRMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-10(16)9-6-11(17-15-9)12-7(13)4-3-5-8(12)14/h3-5,11H,2,6H2,1H3.
What are the key properties of 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one?
1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one has a molecular weight of 239.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propan-1-one is sourced from PubChem (CID 58078898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).