[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid

C15H13BFNO3 — CID 107118706

IUPAC[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(B(O)O)c1
InChIInChI=1S/C15H13BFNO3/c1-10-5-6-14(13(7-10)16(19)20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7,19-20H,9H2,1H3
InChIKeyBFARXKZPNUNDOT-UHFFFAOYSA-N
MW285.08 g/mol
LogP1.26
Rot. Bonds4

About [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid

[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid (PubChem CID 107118706) has the molecular formula C15H13BFNO3 and a molecular weight of 285.08 g/mol. Its IUPAC name is [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
PubChem CID107118706
Molecular FormulaC15H13BFNO3
Molecular Weight285.08 g/mol
Exact Mass285.10
IUPAC Name[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(B(O)O)c1
InChIInChI=1S/C15H13BFNO3/c1-10-5-6-14(13(7-10)16(19)20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7,19-20H,9H2,1H3
InChIKeyBFARXKZPNUNDOT-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'}

Analyze [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107114240
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid?
The IUPAC name of [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid (CID 107118706) is [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid?
The canonical SMILES for [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid is Cc1ccc(OCc2cccc(C#N)c2F)c(B(O)O)c1.
What is the InChIKey of [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid?
The InChIKey is BFARXKZPNUNDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BFNO3/c1-10-5-6-14(13(7-10)16(19)20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7,19-20H,9H2,1H3.
What are the key properties of [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid?
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-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 [2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid is sourced from PubChem (CID 107118706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).