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

C13H18BFO2 — CID 11075401

IUPAC2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRLTRQJNDILQGNA-UHFFFAOYSA-N
MW236.09 g/mol
LogP3.00
Rot. Bonds2

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

2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11075401) has the molecular formula C13H18BFO2 and a molecular weight of 236.09 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11075401
Molecular FormulaC13H18BFO2
Molecular Weight236.09 g/mol
Exact Mass236.14
IUPAC Name2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRLTRQJNDILQGNA-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11075401) is 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RLTRQJNDILQGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO2/c1-12(2)13(3,4)17-14(16-12)9-10-5-7-11(15)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(4-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 236.09 g/mol, XLogP of 3.00, 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]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11075401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).