(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate

C9H15F2O5P — CID 87688628

IUPAC(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C9H15F2O5P/c1-4-8(12)14-7-9(10,11)17(13,15-5-2)16-6-3/h4H,1,5-7H2,2-3H3
InChIKeyVJUIVAMYXNOMFC-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.57
Rot. Bonds8

About (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate

(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate (PubChem CID 87688628) has the molecular formula C9H15F2O5P and a molecular weight of 272.18 g/mol. Its IUPAC name is (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate.

Molecular Properties

Compound Name(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate
PubChem CID87688628
Molecular FormulaC9H15F2O5P
Molecular Weight272.18 g/mol
Exact Mass272.06
IUPAC Name(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C9H15F2O5P/c1-4-8(12)14-7-9(10,11)17(13,15-5-2)16-6-3/h4H,1,5-7H2,2-3H3
InChIKeyVJUIVAMYXNOMFC-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate?
The IUPAC name of (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate (CID 87688628) is (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate.
What is the SMILES notation for (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate?
The canonical SMILES for (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate is C=CC(=O)OCC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate?
The InChIKey is VJUIVAMYXNOMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2O5P/c1-4-8(12)14-7-9(10,11)17(13,15-5-2)16-6-3/h4H,1,5-7H2,2-3H3.
What are the key properties of (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate?
(2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate has a molecular weight of 272.18 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphoryl-2,2-difluoroethyl) prop-2-enoate is sourced from PubChem (CID 87688628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).