diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate

C7H10Cl3F2O4P — CID 75061507

IUPACdiethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)Cl)C(F)(Cl)Cl
InChIInChI=1S/C7H10Cl3F2O4P/c1-3-14-17(13,15-4-2)16-5(6(8)11)7(9,10)12/h3-4H2,1-2H3
InChIKeyCGLZJPKGIUUKDV-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.66
Rot. Bonds7

About diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate

diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate (PubChem CID 75061507) has the molecular formula C7H10Cl3F2O4P and a molecular weight of 333.48 g/mol. Its IUPAC name is diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate.

Molecular Properties

Compound Namediethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate
PubChem CID75061507
Molecular FormulaC7H10Cl3F2O4P
Molecular Weight333.48 g/mol
Exact Mass331.94
IUPAC Namediethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)Cl)C(F)(Cl)Cl
InChIInChI=1S/C7H10Cl3F2O4P/c1-3-14-17(13,15-4-2)16-5(6(8)11)7(9,10)12/h3-4H2,1-2H3
InChIKeyCGLZJPKGIUUKDV-UHFFFAOYSA-N
XLogP4.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphoric acid, diethyl (1,3-difluoro-1,3,3-trichloroprop-1-en-2-yl) ester
CID 3035295
Phosphoric acid, 1,3-dichloro-1-diethoxyphosphinyl-1,3-difluoroprop-2-en-2-yl diethyl ester
CID 3057167
Diethyl 1,1,3,3,3-pentachloroprop-1-en-2-yl phosphate
CID 306012
1,1-Dichloro-2-diethoxyphosphoryloxyprop-1-ene
CID 186625
(1,3-Dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate
CID 20980505
diethyl [(E)-1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl] phosphate
CID 44720119
1,1-Dichloroprop-1-en-2-yl dimethyl phosphate
CID 53911682
1,1-Dichloroprop-1-en-2-yloxy-ethoxy-oxophosphanium
CID 23262847

Frequently Asked Questions

What is the IUPAC name of diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate?
The IUPAC name of diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate (CID 75061507) is diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate.
What is the SMILES notation for diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate?
The canonical SMILES for diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate is CCOP(=O)(OCC)OC(=C(F)Cl)C(F)(Cl)Cl.
What is the InChIKey of diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate?
The InChIKey is CGLZJPKGIUUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3F2O4P/c1-3-14-17(13,15-4-2)16-5(6(8)11)7(9,10)12/h3-4H2,1-2H3.
What are the key properties of diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate?
diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate has a molecular weight of 333.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1,3,3-trichloro-1,3-difluoroprop-1-en-2-yl) phosphate is sourced from PubChem (CID 75061507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).