[3-chloro-4-(fluoromethyl)phenyl]boronic acid

C7H7BClFO2 — CID 18383014

IUPAC[3-chloro-4-(fluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CF)c(Cl)c1
InChIInChI=1S/C7H7BClFO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H,4H2
InChIKeyDJTREUMKXHBWCN-UHFFFAOYSA-N
MW188.39 g/mol
LogP0.49
Rot. Bonds2

About [3-chloro-4-(fluoromethyl)phenyl]boronic acid

[3-chloro-4-(fluoromethyl)phenyl]boronic acid (PubChem CID 18383014) has the molecular formula C7H7BClFO2 and a molecular weight of 188.39 g/mol. Its IUPAC name is [3-chloro-4-(fluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-(fluoromethyl)phenyl]boronic acid
PubChem CID18383014
Molecular FormulaC7H7BClFO2
Molecular Weight188.39 g/mol
Exact Mass188.02
IUPAC Name[3-chloro-4-(fluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CF)c(Cl)c1
InChIInChI=1S/C7H7BClFO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H,4H2
InChIKeyDJTREUMKXHBWCN-UHFFFAOYSA-N
XLogP0.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-4-(fluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-chloro-4-(fluoromethyl)phenyl]boronic acid (CID 18383014) is [3-chloro-4-(fluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-(fluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-(fluoromethyl)phenyl]boronic acid is OB(O)c1ccc(CF)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(fluoromethyl)phenyl]boronic acid?
The InChIKey is DJTREUMKXHBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H,4H2.
What are the key properties of [3-chloro-4-(fluoromethyl)phenyl]boronic acid?
[3-chloro-4-(fluoromethyl)phenyl]boronic acid has a molecular weight of 188.39 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(fluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 18383014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).