1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane

C17H17F4N2O6P — CID 144900738

About 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane (PubChem CID 144900738) has the molecular formula C17H17F4N2O6P and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane.

Molecular Properties

• Compound Name: 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
• PubChem CID: 144900738
• Molecular Formula: C17H17F4N2O6P
• Molecular Weight: 452.30 g/mol
• Exact Mass: 452.08
• IUPAC Name: 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
• SMILES: FCF.O=c1ccn(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)c(=O)[nH]1
• InChI: InChI=1S/C16H15F2N2O6P.CH2F2/c17-16(18)7-14(20-6-5-13(21)19-15(20)22)25-12(16)9-24-27-23-8-10-3-1-2-4-11(10)26-27;2-1-3/h1-6,12,14H,7-9H2,(H,19,21,22);1H2
• InChIKey: FIPSSCOYVAPUAS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.30
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane?

The IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane (CID 144900738) is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane.

What is the SMILES notation for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane?

The canonical SMILES for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane is FCF.O=c1ccn(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)c(=O)[nH]1.

What is the InChIKey of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane?

The InChIKey is FIPSSCOYVAPUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N2O6P.CH2F2/c17-16(18)7-14(20-6-5-13(21)19-15(20)22)25-12(16)9-24-27-23-8-10-3-1-2-4-11(10)26-27;2-1-3/h1-6,12,14H,7-9H2,(H,19,21,22);1H2.

What are the key properties of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane?

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane has a molecular weight of 452.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane is sourced from PubChem (CID 144900738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).