5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid

C13H9F2NO5 — CID 117478676

About 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid

5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117478676) has the molecular formula C13H9F2NO5 and a molecular weight of 297.21 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
• PubChem CID: 117478676
• Molecular Formula: C13H9F2NO5
• Molecular Weight: 297.21 g/mol
• Exact Mass: 297.04
• IUPAC Name: 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
• SMILES: O=C(O)c1cc(-c2cc3c(cc2C(F)F)OCCO3)on1
• InChI: InChI=1S/C13H9F2NO5/c14-12(15)7-4-11-10(19-1-2-20-11)3-6(7)9-5-8(13(17)18)16-21-9/h3-5,12H,1-2H2,(H,17,18)
• InChIKey: VWRKCFYJYBKTTB-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.21
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid (CID 117478676) is 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3c(cc2C(F)F)OCCO3)on1.

What is the InChIKey of 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid?

The InChIKey is VWRKCFYJYBKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO5/c14-12(15)7-4-11-10(19-1-2-20-11)3-6(7)9-5-8(13(17)18)16-21-9/h3-5,12H,1-2H2,(H,17,18).

What are the key properties of 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid?

5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 297.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117478676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).