6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one

C13H5F8NO2 — CID 134922293

IUPAC6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one
SMILESO=c1nc(-c2ccccc2)oc(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H5F8NO2/c14-11(15,13(19,20)21)8-7(12(16,17)18)9(23)22-10(24-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNDRNXUYLJVVARU-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.37
Rot. Bonds2

About 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one

6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one (PubChem CID 134922293) has the molecular formula C13H5F8NO2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one
PubChem CID134922293
Molecular FormulaC13H5F8NO2
Molecular Weight359.17 g/mol
Exact Mass359.02
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one
SMILESO=c1nc(-c2ccccc2)oc(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H5F8NO2/c14-11(15,13(19,20)21)8-7(12(16,17)18)9(23)22-10(24-8)6-4-2-1-3-5-6/h1-5H
InChIKeyNDRNXUYLJVVARU-UHFFFAOYSA-N
XLogP4.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one (CID 134922293) is 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one is O=c1nc(-c2ccccc2)oc(C(F)(F)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one?
The InChIKey is NDRNXUYLJVVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F8NO2/c14-11(15,13(19,20)21)8-7(12(16,17)18)9(23)22-10(24-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one?
6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one has a molecular weight of 359.17 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one is sourced from PubChem (CID 134922293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).