[3,4-bis(fluoromethyl)phenyl]boronic acid

C8H9BF2O2 — CID 142699880

IUPAC[3,4-bis(fluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CF)c(CF)c1
InChIInChI=1S/C8H9BF2O2/c10-4-6-1-2-8(9(12)13)3-7(6)5-11/h1-3,12-13H,4-5H2
InChIKeySJRCIYQVTBQRAN-UHFFFAOYSA-N
MW185.97 g/mol
LogP0.31
Rot. Bonds3

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

[3,4-bis(fluoromethyl)phenyl]boronic acid (PubChem CID 142699880) has the molecular formula C8H9BF2O2 and a molecular weight of 185.97 g/mol. Its IUPAC name is [3,4-bis(fluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3,4-bis(fluoromethyl)phenyl]boronic acid
PubChem CID142699880
Molecular FormulaC8H9BF2O2
Molecular Weight185.97 g/mol
Exact Mass186.07
IUPAC Name[3,4-bis(fluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CF)c(CF)c1
InChIInChI=1S/C8H9BF2O2/c10-4-6-1-2-8(9(12)13)3-7(6)5-11/h1-3,12-13H,4-5H2
InChIKeySJRCIYQVTBQRAN-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.97
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid
CID 57416360
[3-chloro-4-(hydroxymethyl)phenyl]boronic acid
CID 71433101
(3-amino-4-ethylphenyl)boronic acid
CID 68786697
[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
CID 160981905
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
3,4-bis(fluoromethyl)benzamide
CID 90892252
(3-borono-4-fluorophenyl)boronic acid
CID 150550580
(3-ethoxy-4-ethylphenyl)boronic acid
CID 170999917
[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
CID 81269909
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 75485818
(3,4-dihydroxyphenyl)boronic acid
CID 57416308
2-amino-3-(4-borono-2-fluorophenyl)propanoic acid
CID 10092781

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(fluoromethyl)phenyl]boronic acid?
The IUPAC name of [3,4-bis(fluoromethyl)phenyl]boronic acid (CID 142699880) is [3,4-bis(fluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3,4-bis(fluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3,4-bis(fluoromethyl)phenyl]boronic acid is OB(O)c1ccc(CF)c(CF)c1.
What is the InChIKey of [3,4-bis(fluoromethyl)phenyl]boronic acid?
The InChIKey is SJRCIYQVTBQRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O2/c10-4-6-1-2-8(9(12)13)3-7(6)5-11/h1-3,12-13H,4-5H2.
What are the key properties of [3,4-bis(fluoromethyl)phenyl]boronic acid?
[3,4-bis(fluoromethyl)phenyl]boronic acid has a molecular weight of 185.97 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(fluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 142699880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).