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

C13H10BFN2O3 — CID 114674654

IUPAC[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid
SMILESN#Cc1cc(COc2cc(B(O)O)ccc2F)ccn1
InChIInChI=1S/C13H10BFN2O3/c15-12-2-1-10(14(18)19)6-13(12)20-8-9-3-4-17-11(5-9)7-16/h1-6,18-19H,8H2
InChIKeyBLCZLOYFOILUIU-UHFFFAOYSA-N
MW272.04 g/mol
LogP0.35
Rot. Bonds4

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

[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid (PubChem CID 114674654) has the molecular formula C13H10BFN2O3 and a molecular weight of 272.04 g/mol. Its IUPAC name is [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid
PubChem CID114674654
Molecular FormulaC13H10BFN2O3
Molecular Weight272.04 g/mol
Exact Mass272.08
IUPAC Name[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid
SMILESN#Cc1cc(COc2cc(B(O)O)ccc2F)ccn1
InChIInChI=1S/C13H10BFN2O3/c15-12-2-1-10(14(18)19)6-13(12)20-8-9-3-4-17-11(5-9)7-16/h1-6,18-19H,8H2
InChIKeyBLCZLOYFOILUIU-UHFFFAOYSA-N
XLogP0.35
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
4-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 63884828
4-[(2-amino-5-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 63889015
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
4-[(4-bromo-3-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 65203604
4-[[5-fluoro-2-(1-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882157
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
4-[[2-(2-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882198
[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723
4-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107712438
4-[[4-fluoro-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107695260
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid (CID 114674654) is [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid is N#Cc1cc(COc2cc(B(O)O)ccc2F)ccn1.
What is the InChIKey of [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid?
The InChIKey is BLCZLOYFOILUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFN2O3/c15-12-2-1-10(14(18)19)6-13(12)20-8-9-3-4-17-11(5-9)7-16/h1-6,18-19H,8H2.
What are the key properties of [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid?
[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid has a molecular weight of 272.04 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 114674654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).