1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one

C13H13ClFNO2 — CID 118564504

IUPAC1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C13H13ClFNO2/c1-7(2)13(17)11-6-10(16-18-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3
InChIKeyJKEZSDJARCBMNS-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.20
Rot. Bonds3

About 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one

1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one (PubChem CID 118564504) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one
PubChem CID118564504
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CC(c2cccc(Cl)c2F)=NO1
InChIInChI=1S/C13H13ClFNO2/c1-7(2)13(17)11-6-10(16-18-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3
InChIKeyJKEZSDJARCBMNS-UHFFFAOYSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one (CID 118564504) is 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one is CC(C)C(=O)C1CC(c2cccc(Cl)c2F)=NO1.
What is the InChIKey of 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one?
The InChIKey is JKEZSDJARCBMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-7(2)13(17)11-6-10(16-18-11)8-4-3-5-9(14)12(8)15/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one?
1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one has a molecular weight of 269.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118564504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).