[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid

C7H7BF4O2 — CID 162558594

IUPAC[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid
SMILESOB(O)C1=CC(C(F)(F)F)=CC(F)C1
InChIInChI=1S/C7H7BF4O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-2,6,13-14H,3H2
InChIKeyVNNQBNJHHIQUSL-UHFFFAOYSA-N
MW209.94 g/mol
LogP1.16
Rot. Bonds1

About [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid

[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid (PubChem CID 162558594) has the molecular formula C7H7BF4O2 and a molecular weight of 209.94 g/mol. Its IUPAC name is [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid
PubChem CID162558594
Molecular FormulaC7H7BF4O2
Molecular Weight209.94 g/mol
Exact Mass210.05
IUPAC Name[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid
SMILESOB(O)C1=CC(C(F)(F)F)=CC(F)C1
InChIInChI=1S/C7H7BF4O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-2,6,13-14H,3H2
InChIKeyVNNQBNJHHIQUSL-UHFFFAOYSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.94
LogP ≤ 51.16
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 [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid?
The IUPAC name of [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid (CID 162558594) is [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid.
What is the SMILES notation for [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid?
The canonical SMILES for [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid is OB(O)C1=CC(C(F)(F)F)=CC(F)C1.
What is the InChIKey of [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid?
The InChIKey is VNNQBNJHHIQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF4O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-2,6,13-14H,3H2.
What are the key properties of [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid?
[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid has a molecular weight of 209.94 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]boronic acid is sourced from PubChem (CID 162558594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).