tert-butyl difluoro phosphate

C4H9F2O4P — CID 87222061

IUPACtert-butyl difluoro phosphate
SMILESCC(C)(C)OP(=O)(OF)OF
InChIInChI=1S/C4H9F2O4P/c1-4(2,3)8-11(7,9-5)10-6/h1-3H3
InChIKeyDLBZLYLQJSUROE-UHFFFAOYSA-N
MW190.08 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl difluoro phosphate

tert-butyl difluoro phosphate (PubChem CID 87222061) has the molecular formula C4H9F2O4P and a molecular weight of 190.08 g/mol. Its IUPAC name is tert-butyl difluoro phosphate.

Molecular Properties

Compound Nametert-butyl difluoro phosphate
PubChem CID87222061
Molecular FormulaC4H9F2O4P
Molecular Weight190.08 g/mol
Exact Mass190.02
IUPAC Nametert-butyl difluoro phosphate
SMILESCC(C)(C)OP(=O)(OF)OF
InChIInChI=1S/C4H9F2O4P/c1-4(2,3)8-11(7,9-5)10-6/h1-3H3
InChIKeyDLBZLYLQJSUROE-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl difluoro phosphate?
The IUPAC name of tert-butyl difluoro phosphate (CID 87222061) is tert-butyl difluoro phosphate.
What is the SMILES notation for tert-butyl difluoro phosphate?
The canonical SMILES for tert-butyl difluoro phosphate is CC(C)(C)OP(=O)(OF)OF.
What is the InChIKey of tert-butyl difluoro phosphate?
The InChIKey is DLBZLYLQJSUROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2O4P/c1-4(2,3)8-11(7,9-5)10-6/h1-3H3.
What are the key properties of tert-butyl difluoro phosphate?
tert-butyl difluoro phosphate has a molecular weight of 190.08 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl difluoro phosphate is sourced from PubChem (CID 87222061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).