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

C14H10BF2NO3 — CID 81314241

IUPAC[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid
SMILESN#Cc1ccc(F)c(COc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C14H10BF2NO3/c16-12-4-11(15(19)20)5-13(6-12)21-8-10-3-9(7-18)1-2-14(10)17/h1-6,19-20H,8H2
InChIKeyDPQRMWMGJMBSHF-UHFFFAOYSA-N
MW289.05 g/mol
LogP1.10
Rot. Bonds4

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

[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid (PubChem CID 81314241) has the molecular formula C14H10BF2NO3 and a molecular weight of 289.05 g/mol. Its IUPAC name is [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid
PubChem CID81314241
Molecular FormulaC14H10BF2NO3
Molecular Weight289.05 g/mol
Exact Mass289.07
IUPAC Name[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid
SMILESN#Cc1ccc(F)c(COc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C14H10BF2NO3/c16-12-4-11(15(19)20)5-13(6-12)21-8-10-3-9(7-18)1-2-14(10)17/h1-6,19-20H,8H2
InChIKeyDPQRMWMGJMBSHF-UHFFFAOYSA-N
XLogP1.10
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.05
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid (CID 81314241) is [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid is N#Cc1ccc(F)c(COc2cc(F)cc(B(O)O)c2)c1.
What is the InChIKey of [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid?
The InChIKey is DPQRMWMGJMBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF2NO3/c16-12-4-11(15(19)20)5-13(6-12)21-8-10-3-9(7-18)1-2-14(10)17/h1-6,19-20H,8H2.
What are the key properties of [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid?
[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid has a molecular weight of 289.05 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 81314241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).