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

C15H20BFO4 — CID 171373886

IUPACmethyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H20BFO4/c1-14(2)15(3,4)21-16(20-14)9-10-6-7-11(12(17)8-10)13(18)19-5/h6-8H,9H2,1-5H3
InChIKeyQAPYYXTUMPXZAR-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.79
Rot. Bonds3

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

methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate (PubChem CID 171373886) has the molecular formula C15H20BFO4 and a molecular weight of 294.13 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
PubChem CID171373886
Molecular FormulaC15H20BFO4
Molecular Weight294.13 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H20BFO4/c1-14(2)15(3,4)21-16(20-14)9-10-6-7-11(12(17)8-10)13(18)19-5/h6-8H,9H2,1-5H3
InChIKeyQAPYYXTUMPXZAR-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate with MolForge

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Related Compounds

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methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
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methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
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methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate (CID 171373886) is methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate is COC(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
The InChIKey is QAPYYXTUMPXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO4/c1-14(2)15(3,4)21-16(20-14)9-10-6-7-11(12(17)8-10)13(18)19-5/h6-8H,9H2,1-5H3.
What are the key properties of methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate?
methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate has a molecular weight of 294.13 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate is sourced from PubChem (CID 171373886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).