[4-formyl-2-(trifluoromethyl)phenyl]boronic acid

C8H6BF3O3 — CID 74892466

IUPAC[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-3-5(4-13)1-2-7(6)9(14)15/h1-4,14-15H
InChIKeyQIYYXFOYNKDPEB-UHFFFAOYSA-N
MW217.94 g/mol
LogP0.20
Rot. Bonds2

About [4-formyl-2-(trifluoromethyl)phenyl]boronic acid

[4-formyl-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 74892466) has the molecular formula C8H6BF3O3 and a molecular weight of 217.94 g/mol. Its IUPAC name is [4-formyl-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID74892466
Molecular FormulaC8H6BF3O3
Molecular Weight217.94 g/mol
Exact Mass218.04
IUPAC Name[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1ccc(B(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-3-5(4-13)1-2-7(6)9(14)15/h1-4,14-15H
InChIKeyQIYYXFOYNKDPEB-UHFFFAOYSA-N
XLogP0.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.94
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
(2-bromo-5-formylphenyl)boronic acid
CID 71732197
(2-chloro-4-formylphenyl)boronic acid
CID 53216420
4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
CID 158617401
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzaldehyde
CID 134617334
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542
4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
CID 159228446
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde
CID 102781909

Frequently Asked Questions

What is the IUPAC name of [4-formyl-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-formyl-2-(trifluoromethyl)phenyl]boronic acid (CID 74892466) is [4-formyl-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-formyl-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-formyl-2-(trifluoromethyl)phenyl]boronic acid is O=Cc1ccc(B(O)O)c(C(F)(F)F)c1.
What is the InChIKey of [4-formyl-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is QIYYXFOYNKDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3O3/c10-8(11,12)6-3-5(4-13)1-2-7(6)9(14)15/h1-4,14-15H.
What are the key properties of [4-formyl-2-(trifluoromethyl)phenyl]boronic acid?
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 217.94 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 74892466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).