2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane

C8H5BF4O2 — CID 175919061

IUPAC2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane
SMILESFc1cc(F)c(B2OCCO2)c(F)c1F
InChIInChI=1S/C8H5BF4O2/c10-4-3-5(11)7(12)8(13)6(4)9-14-1-2-15-9/h3H,1-2H2
InChIKeyJFKXGTGOKPGMHA-UHFFFAOYSA-N
MW219.93 g/mol
LogP0.99
Rot. Bonds1

About 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane

2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane (PubChem CID 175919061) has the molecular formula C8H5BF4O2 and a molecular weight of 219.93 g/mol. Its IUPAC name is 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane
PubChem CID175919061
Molecular FormulaC8H5BF4O2
Molecular Weight219.93 g/mol
Exact Mass220.03
IUPAC Name2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane
SMILESFc1cc(F)c(B2OCCO2)c(F)c1F
InChIInChI=1S/C8H5BF4O2/c10-4-3-5(11)7(12)8(13)6(4)9-14-1-2-15-9/h3H,1-2H2
InChIKeyJFKXGTGOKPGMHA-UHFFFAOYSA-N
XLogP0.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.93
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane (CID 175919061) is 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane is Fc1cc(F)c(B2OCCO2)c(F)c1F.
What is the InChIKey of 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane?
The InChIKey is JFKXGTGOKPGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF4O2/c10-4-3-5(11)7(12)8(13)6(4)9-14-1-2-15-9/h3H,1-2H2.
What are the key properties of 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane?
2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane has a molecular weight of 219.93 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,6-tetrafluorophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 175919061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).