[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid

C10H11BFNO2 — CID 75485830

IUPAC[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
SMILESCC(C)(C#N)c1ccc(B(O)O)cc1F
InChIInChI=1S/C10H11BFNO2/c1-10(2,6-13)8-4-3-7(11(14)15)5-9(8)12/h3-5,14-15H,1-2H3
InChIKeyDKVAOBRSYFKRFR-UHFFFAOYSA-N
MW207.01 g/mol
LogP0.31
Rot. Bonds2

About [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid

[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid (PubChem CID 75485830) has the molecular formula C10H11BFNO2 and a molecular weight of 207.01 g/mol. Its IUPAC name is [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
PubChem CID75485830
Molecular FormulaC10H11BFNO2
Molecular Weight207.01 g/mol
Exact Mass207.09
IUPAC Name[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid
SMILESCC(C)(C#N)c1ccc(B(O)O)cc1F
InChIInChI=1S/C10H11BFNO2/c1-10(2,6-13)8-4-3-7(11(14)15)5-9(8)12/h3-5,14-15H,1-2H3
InChIKeyDKVAOBRSYFKRFR-UHFFFAOYSA-N
XLogP0.31
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.01
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid?
The IUPAC name of [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid (CID 75485830) is [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid is CC(C)(C#N)c1ccc(B(O)O)cc1F.
What is the InChIKey of [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid?
The InChIKey is DKVAOBRSYFKRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFNO2/c1-10(2,6-13)8-4-3-7(11(14)15)5-9(8)12/h3-5,14-15H,1-2H3.
What are the key properties of [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid?
[4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid has a molecular weight of 207.01 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanopropan-2-yl)-3-fluorophenyl]boronic acid is sourced from PubChem (CID 75485830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).