methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C14H18BFO4 — CID 67086691

IUPACmethyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)9-7-6-8-10(16)11(9)12(17)18-5/h6-8H,1-5H3
InChIKeyKRBBXOCBQBADHY-UHFFFAOYSA-N
MW280.10 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 67086691) has the molecular formula C14H18BFO4 and a molecular weight of 280.10 g/mol. Its IUPAC name is methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID67086691
Molecular FormulaC14H18BFO4
Molecular Weight280.10 g/mol
Exact Mass280.13
IUPAC Namemethyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)9-7-6-8-10(16)11(9)12(17)18-5/h6-8H,1-5H3
InChIKeyKRBBXOCBQBADHY-UHFFFAOYSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 67086691) is methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is KRBBXOCBQBADHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)9-7-6-8-10(16)11(9)12(17)18-5/h6-8H,1-5H3.
What are the key properties of methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 280.10 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 67086691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).