2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H25BF3O5P — CID 166610082

IUPAC2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BF3O5P/c1-7-23-27(22,24-8-2)14-11-12(17(19,20)21)9-10-13(14)18-25-15(3,4)16(5,6)26-18/h9-11H,7-8H2,1-6H3
InChIKeyWRHGYDUKCAKBLK-UHFFFAOYSA-N
MW408.16 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166610082) has the molecular formula C17H25BF3O5P and a molecular weight of 408.16 g/mol. Its IUPAC name is 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID166610082
Molecular FormulaC17H25BF3O5P
Molecular Weight408.16 g/mol
Exact Mass408.15
IUPAC Name2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(=O)(OCC)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BF3O5P/c1-7-23-27(22,24-8-2)14-11-12(17(19,20)21)9-10-13(14)18-25-15(3,4)16(5,6)26-18/h9-11H,7-8H2,1-6H3
InChIKeyWRHGYDUKCAKBLK-UHFFFAOYSA-N
XLogP3.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166610082) is 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOP(=O)(OCC)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WRHGYDUKCAKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF3O5P/c1-7-23-27(22,24-8-2)14-11-12(17(19,20)21)9-10-13(14)18-25-15(3,4)16(5,6)26-18/h9-11H,7-8H2,1-6H3.
What are the key properties of 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 408.16 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-diethoxyphosphoryl-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166610082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).