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

C14H11BFNO3 — CID 107882689

IUPAC[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
SMILESN#Cc1cc(COc2ccccc2B(O)O)ccc1F
InChIInChI=1S/C14H11BFNO3/c16-13-6-5-10(7-11(13)8-17)9-20-14-4-2-1-3-12(14)15(18)19/h1-7,18-19H,9H2
InChIKeyNCOBBTNMLNQDOG-UHFFFAOYSA-N
MW271.06 g/mol
LogP0.96
Rot. Bonds4

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

[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid (PubChem CID 107882689) has the molecular formula C14H11BFNO3 and a molecular weight of 271.06 g/mol. Its IUPAC name is [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
PubChem CID107882689
Molecular FormulaC14H11BFNO3
Molecular Weight271.06 g/mol
Exact Mass271.08
IUPAC Name[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
SMILESN#Cc1cc(COc2ccccc2B(O)O)ccc1F
InChIInChI=1S/C14H11BFNO3/c16-13-6-5-10(7-11(13)8-17)9-20-14-4-2-1-3-12(14)15(18)19/h1-7,18-19H,9H2
InChIKeyNCOBBTNMLNQDOG-UHFFFAOYSA-N
XLogP0.96
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 50.96
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-[(2-propanoylphenoxy)methyl]benzonitrile
CID 103758745
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879480
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid (CID 107882689) is [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid is N#Cc1cc(COc2ccccc2B(O)O)ccc1F.
What is the InChIKey of [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid?
The InChIKey is NCOBBTNMLNQDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BFNO3/c16-13-6-5-10(7-11(13)8-17)9-20-14-4-2-1-3-12(14)15(18)19/h1-7,18-19H,9H2.
What are the key properties of [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid?
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid has a molecular weight of 271.06 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 107882689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).