[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid

C15H13BFNO3 — CID 107882715

IUPAC[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
SMILESCc1cc(OCc2ccc(F)c(C#N)c2)ccc1B(O)O
InChIInChI=1S/C15H13BFNO3/c1-10-6-13(3-4-14(10)16(19)20)21-9-11-2-5-15(17)12(7-11)8-18/h2-7,19-20H,9H2,1H3
InChIKeyOKBIYCDNZPEGLI-UHFFFAOYSA-N
MW285.08 g/mol
LogP1.26
Rot. Bonds4

About [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid

[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid (PubChem CID 107882715) has the molecular formula C15H13BFNO3 and a molecular weight of 285.08 g/mol. Its IUPAC name is [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
PubChem CID107882715
Molecular FormulaC15H13BFNO3
Molecular Weight285.08 g/mol
Exact Mass285.10
IUPAC Name[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
SMILESCc1cc(OCc2ccc(F)c(C#N)c2)ccc1B(O)O
InChIInChI=1S/C15H13BFNO3/c1-10-6-13(3-4-14(10)16(19)20)21-9-11-2-5-15(17)12(7-11)8-18/h2-7,19-20H,9H2,1H3
InChIKeyOKBIYCDNZPEGLI-UHFFFAOYSA-N
XLogP1.26
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.26
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-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid (CID 107882715) is [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid is Cc1cc(OCc2ccc(F)c(C#N)c2)ccc1B(O)O.
What is the InChIKey of [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid?
The InChIKey is OKBIYCDNZPEGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BFNO3/c1-10-6-13(3-4-14(10)16(19)20)21-9-11-2-5-15(17)12(7-11)8-18/h2-7,19-20H,9H2,1H3.
What are the key properties of [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid?
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid has a molecular weight of 285.08 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid is sourced from PubChem (CID 107882715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).