2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

C13H17BFO2+ — CID 155607179

IUPAC2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(Cc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C13H17BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,1,9H2,2-4H3/q+1
InChIKeyJSFXFODLOHCBKJ-UHFFFAOYSA-N
MW235.09 g/mol
LogP2.81
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (PubChem CID 155607179) has the molecular formula C13H17BFO2+ and a molecular weight of 235.09 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
PubChem CID155607179
Molecular FormulaC13H17BFO2+
Molecular Weight235.09 g/mol
Exact Mass235.13
IUPAC Name2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(Cc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C13H17BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,1,9H2,2-4H3/q+1
InChIKeyJSFXFODLOHCBKJ-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (CID 155607179) is 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is [CH2+]C1(C)OB(Cc2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The InChIKey is JSFXFODLOHCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,1,9H2,2-4H3/q+1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane has a molecular weight of 235.09 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).