[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene

C13H17F2O3P — CID 10565403

IUPAC[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C13H17F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyBBXKBORYIPIJLY-ZHACJKMWSA-N
MW290.25 g/mol
LogP4.56
Rot. Bonds7

About [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene

[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene (PubChem CID 10565403) has the molecular formula C13H17F2O3P and a molecular weight of 290.25 g/mol. Its IUPAC name is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene
PubChem CID10565403
Molecular FormulaC13H17F2O3P
Molecular Weight290.25 g/mol
Exact Mass290.09
IUPAC Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C13H17F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyBBXKBORYIPIJLY-ZHACJKMWSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene?
The IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene (CID 10565403) is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene?
The canonical SMILES for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene is CCOP(=O)(OCC)C(F)(F)/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene?
The InChIKey is BBXKBORYIPIJLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H17F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+.
What are the key properties of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene?
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene has a molecular weight of 290.25 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]benzene is sourced from PubChem (CID 10565403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).