(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid

C14H12BFO4 — CID 71742045

IUPAC(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
SMILESO=C(OCc1ccccc1)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C14H12BFO4/c16-13-8-11(6-7-12(13)15(18)19)14(17)20-9-10-4-2-1-3-5-10/h1-8,18-19H,9H2
InChIKeyDOERPIDBVIPDOC-UHFFFAOYSA-N
MW274.06 g/mol
LogP0.86
Rot. Bonds4

About (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid

(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid (PubChem CID 71742045) has the molecular formula C14H12BFO4 and a molecular weight of 274.06 g/mol. Its IUPAC name is (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
PubChem CID71742045
Molecular FormulaC14H12BFO4
Molecular Weight274.06 g/mol
Exact Mass274.08
IUPAC Name(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
SMILESO=C(OCc1ccccc1)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C14H12BFO4/c16-13-8-11(6-7-12(13)15(18)19)14(17)20-9-10-4-2-1-3-5-10/h1-8,18-19H,9H2
InChIKeyDOERPIDBVIPDOC-UHFFFAOYSA-N
XLogP0.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-dimethylboranylbenzoate
CID 58436969
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid?
The IUPAC name of (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid (CID 71742045) is (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid?
The canonical SMILES for (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid is O=C(OCc1ccccc1)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid?
The InChIKey is DOERPIDBVIPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFO4/c16-13-8-11(6-7-12(13)15(18)19)14(17)20-9-10-4-2-1-3-5-10/h1-8,18-19H,9H2.
What are the key properties of (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid?
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid has a molecular weight of 274.06 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 71742045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).