4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one

C13H13F2NO2 — CID 67783835

IUPAC4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one
SMILESC=CC1NC(Cc2ccccc2)(C(F)F)C(=O)O1
InChIInChI=1S/C13H13F2NO2/c1-2-10-16-13(11(14)15,12(17)18-10)8-9-6-4-3-5-7-9/h2-7,10-11,16H,1,8H2
InChIKeyXDKFICVFZYAICC-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.89
Rot. Bonds4

About 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one

4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one (PubChem CID 67783835) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one
PubChem CID67783835
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one
SMILESC=CC1NC(Cc2ccccc2)(C(F)F)C(=O)O1
InChIInChI=1S/C13H13F2NO2/c1-2-10-16-13(11(14)15,12(17)18-10)8-9-6-4-3-5-7-9/h2-7,10-11,16H,1,8H2
InChIKeyXDKFICVFZYAICC-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one?
The IUPAC name of 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one (CID 67783835) is 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one.
What is the SMILES notation for 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one?
The canonical SMILES for 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one is C=CC1NC(Cc2ccccc2)(C(F)F)C(=O)O1.
What is the InChIKey of 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one?
The InChIKey is XDKFICVFZYAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-2-10-16-13(11(14)15,12(17)18-10)8-9-6-4-3-5-7-9/h2-7,10-11,16H,1,8H2.
What are the key properties of 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one?
4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one has a molecular weight of 253.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one is sourced from PubChem (CID 67783835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).