(3-carbonofluoridoylphenyl)boronic acid

C7H6BFO3 — CID 140808233

IUPAC(3-carbonofluoridoylphenyl)boronic acid
SMILESO=C(F)c1cccc(B(O)O)c1
InChIInChI=1S/C7H6BFO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H
InChIKeySKQXVMPSSIRMGB-UHFFFAOYSA-N
MW167.93 g/mol
LogP-0.52
Rot. Bonds2

About (3-carbonofluoridoylphenyl)boronic acid

(3-carbonofluoridoylphenyl)boronic acid (PubChem CID 140808233) has the molecular formula C7H6BFO3 and a molecular weight of 167.93 g/mol. Its IUPAC name is (3-carbonofluoridoylphenyl)boronic acid.

Molecular Properties

Compound Name(3-carbonofluoridoylphenyl)boronic acid
PubChem CID140808233
Molecular FormulaC7H6BFO3
Molecular Weight167.93 g/mol
Exact Mass168.04
IUPAC Name(3-carbonofluoridoylphenyl)boronic acid
SMILESO=C(F)c1cccc(B(O)O)c1
InChIInChI=1S/C7H6BFO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H
InChIKeySKQXVMPSSIRMGB-UHFFFAOYSA-N
XLogP-0.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.93
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde
CID 240
Thiobenzoic Acid
CID 7414
2,2,2-Trifluoroacetophenone
CID 9905
4-Fluorobenzaldehyde
CID 68023
4'-Fluoroacetophenone
CID 9828
4,4,4-Trifluoro-1-phenyl-1,3-butanedione
CID 67589
o-Fluorobenzaldehyde
CID 67970
4-Formylphenylboronic Acid
CID 591073
2,4-Difluorobenzaldehyde
CID 73770
3-Acetylphenylboronic acid
CID 2734310
3-Fluorobenzaldehyde
CID 68009
2-Fluoro-1-phenylethan-1-one
CID 9947

Frequently Asked Questions

What is the IUPAC name of (3-carbonofluoridoylphenyl)boronic acid?
The IUPAC name of (3-carbonofluoridoylphenyl)boronic acid (CID 140808233) is (3-carbonofluoridoylphenyl)boronic acid.
What is the SMILES notation for (3-carbonofluoridoylphenyl)boronic acid?
The canonical SMILES for (3-carbonofluoridoylphenyl)boronic acid is O=C(F)c1cccc(B(O)O)c1.
What is the InChIKey of (3-carbonofluoridoylphenyl)boronic acid?
The InChIKey is SKQXVMPSSIRMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BFO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H.
What are the key properties of (3-carbonofluoridoylphenyl)boronic acid?
(3-carbonofluoridoylphenyl)boronic acid has a molecular weight of 167.93 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonofluoridoylphenyl)boronic acid is sourced from PubChem (CID 140808233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).