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

C17H16F5N2O6P — CID 144900332

IUPAC1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane
SMILESFCF.O=c1[nH]c(=O)n(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H14F3N2O6P.CH2F2/c17-10-6-21(15(23)20-14(10)22)13-5-16(18,19)12(26-13)8-25-28-24-7-9-3-1-2-4-11(9)27-28;2-1-3/h1-4,6,12-13H,5,7-8H2,(H,20,22,23);1H2
InChIKeySSEVRNNBGKDFOK-UHFFFAOYSA-N
MW470.29 g/mol
LogP3.33
Rot. Bonds4

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

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane (PubChem CID 144900332) has the molecular formula C17H16F5N2O6P and a molecular weight of 470.29 g/mol. Its IUPAC name is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane.

Molecular Properties

Compound Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane
PubChem CID144900332
Molecular FormulaC17H16F5N2O6P
Molecular Weight470.29 g/mol
Exact Mass470.07
IUPAC Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane
SMILESFCF.O=c1[nH]c(=O)n(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)cc1F
InChIInChI=1S/C16H14F3N2O6P.CH2F2/c17-10-6-21(15(23)20-14(10)22)13-5-16(18,19)12(26-13)8-25-28-24-7-9-3-1-2-4-11(9)27-28;2-1-3/h1-4,6,12-13H,5,7-8H2,(H,20,22,23);1H2
InChIKeySSEVRNNBGKDFOK-UHFFFAOYSA-N
XLogP3.33
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane?
The IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane (CID 144900332) is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane.
What is the SMILES notation for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane?
The canonical SMILES for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane is FCF.O=c1[nH]c(=O)n(C2CC(F)(F)C(COP3OCc4ccccc4O3)O2)cc1F.
What is the InChIKey of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane?
The InChIKey is SSEVRNNBGKDFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N2O6P.CH2F2/c17-10-6-21(15(23)20-14(10)22)13-5-16(18,19)12(26-13)8-25-28-24-7-9-3-1-2-4-11(9)27-28;2-1-3/h1-4,6,12-13H,5,7-8H2,(H,20,22,23);1H2.
What are the key properties of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane?
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane has a molecular weight of 470.29 g/mol, XLogP of 3.33, 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]-5-fluoropyrimidine-2,4-dione;difluoromethane is sourced from PubChem (CID 144900332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).