2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H24BF2O5P — CID 102527295

IUPAC2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)C(F)(F)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H24BF2O5P/c1-7-17-21(16,18-8-2)12(14,15)9-13-19-10(3,4)11(5,6)20-13/h7-9H2,1-6H3
InChIKeyBCZUSJVPTRFRDI-UHFFFAOYSA-N
MW328.10 g/mol
LogP3.94
Rot. Bonds7

About 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102527295) has the molecular formula C12H24BF2O5P and a molecular weight of 328.10 g/mol. Its IUPAC name is 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102527295
Molecular FormulaC12H24BF2O5P
Molecular Weight328.10 g/mol
Exact Mass328.14
IUPAC Name2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)C(F)(F)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H24BF2O5P/c1-7-17-21(16,18-8-2)12(14,15)9-13-19-10(3,4)11(5,6)20-13/h7-9H2,1-6H3
InChIKeyBCZUSJVPTRFRDI-UHFFFAOYSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-diethoxyphosphoryl-4,4-difluorobutyl)-diethoxy-methylsilane
CID 87841751
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
CID 86678297
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
2-(4-chloro-4-diethoxyphosphorylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11439650
(4-diethoxyphosphoryl-4,4-difluorobutyl)-ethoxy-dimethylsilane
CID 58807017
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166610082
2-(ethoxymethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59759258
2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
CID 86678306
(3-diethoxyphosphoryl-3,3-difluoroprop-1-ynyl)-trimethylsilane
CID 71662126

Frequently Asked Questions

What is the IUPAC name of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102527295) is 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOP(=O)(OCC)C(F)(F)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BCZUSJVPTRFRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BF2O5P/c1-7-17-21(16,18-8-2)12(14,15)9-13-19-10(3,4)11(5,6)20-13/h7-9H2,1-6H3.
What are the key properties of 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 328.10 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphoryl-2,2-difluoroethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102527295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).