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

C13H10BFN2O3 — CID 65203522

IUPAC[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid
SMILESN#Cc1ncccc1COc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C13H10BFN2O3/c15-12-6-10(3-4-11(12)14(18)19)20-8-9-2-1-5-17-13(9)7-16/h1-6,18-19H,8H2
InChIKeyFYRVHDAAGPQGKA-UHFFFAOYSA-N
MW272.04 g/mol
LogP0.35
Rot. Bonds4

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

[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid (PubChem CID 65203522) has the molecular formula C13H10BFN2O3 and a molecular weight of 272.04 g/mol. Its IUPAC name is [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid
PubChem CID65203522
Molecular FormulaC13H10BFN2O3
Molecular Weight272.04 g/mol
Exact Mass272.08
IUPAC Name[4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid
SMILESN#Cc1ncccc1COc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C13H10BFN2O3/c15-12-6-10(3-4-11(12)14(18)19)20-8-9-2-1-5-17-13(9)7-16/h1-6,18-19H,8H2
InChIKeyFYRVHDAAGPQGKA-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-[(4-fluoro-3-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 163255226
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
CID 104706075
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
CID 103289458
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920781
3-[[4-(methylamino)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894480
3-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63365521
3-[(4-propanoylphenoxy)methyl]pyridine-2-carbonitrile
CID 62895615
5-[(2-cyano-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 63852541
2-[(2-cyano-3-pyridinyl)methoxy]-3-fluorobenzoic acid
CID 115956010
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62893274

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid (CID 65203522) is [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid is N#Cc1ncccc1COc1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid?
The InChIKey is FYRVHDAAGPQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFN2O3/c15-12-6-10(3-4-11(12)14(18)19)20-8-9-2-1-5-17-13(9)7-16/h1-6,18-19H,8H2.
What are the key properties of [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid?
[4-[(2-cyano-3-pyridinyl)methoxy]-2-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 [4-[(2-cyano-3-pyridinyl)methoxy]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 65203522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).